#CCP4I VERSION CCP4Interface 1.3.20
#CCP4I SCRIPT LOG refmac5
#CCP4I DATE 08 Jul 2005  18:11:53
#CCP4I USER eric
#CCP4I PROJECT PROJECT
#CCP4I JOB_ID 49
#CCP4I SCRATCH /tmp/eric
#CCP4I HOSTNAME sgarman1006a.biochem.lgrt.nsm
#CCP4I PID 2368

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
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 ### CCP4 5.0: Refmac_5.2.0005    version 5.2.0005  : 30/06/04##
 ###############################################################
 User: eric  Run date:  8/ 7/2005 Run time: 18:11:53 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.

<!--SUMMARY_END--></FONT></B>
 $TEXT:Reference1: $$ comment $$ 
   "Refinement of Macromolecular Structures by the  Maximum-Likelihood Method:"
   G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997)
   Acta Crystallogr. D53, 240-255
   EU  Validation contract: BIO2CT-92-0524

 $$
 $SUMMARY :Reference1:  $$ Refmac: $$
 :TEXT:Reference1: $$

 Data line--- refi resolution 2.300 78.567
 Data line--- make check NONE
 Data line--- make     hydrogen YES     hout NO     peptide NO     cispeptide YES     ssbridge YES     symmetry YES     sugar YES     connectivity NO     link NO
 Data line--- refi     type RIGID     resi MLKF     meth CGMAT
 Data line--- rigid ncycle 20
 Data line--- scal     type SIMP     reso 2.300 78.567     LSSC     ANISO
 Data line--- solvent YES
 Data line--- weight     MATRIX 0.3
 Data line--- monitor MEDIUM     torsion 10.0     distance 10.0     angle 10.0     plane 10.0     chiral 10.0     bfactor 10.0     bsphere 10.0     rbond 10.0     ncsr 10.0
 Data line--- labin  FP=F_AGAL2_3 SIGFP=SIGF_AGAL2_3    FREE=FreeR_flag
 Data line--- labout  FC=FC FWT=FWT PHIC=PHIC PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT FOM=FOM
 Data line--- PNAME AGAL
 Data line--- DNAME AGAL2_3
 Data line--- RSIZE 80
 Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /Users/eric/Eric/AGAL2_Lactose/AGAL2_2.3/output2.3_reindex1.mtz 


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib

 
    ****           Input and Default parameters#            ****
 
 
Input coordinate file.  Logical name - XYZIN actual file name  - /Users/eric/Eric/AGal1_Glycerol/bind7/bindividual7.pdb
Output coordinate file. Logical name - XYZOUT actual file name - /Users/eric/CCP4_DATABASE/temp/PROJECT_49_2_pdb_1.tmp
Input reflection file.  Logical name - HKLIN actual file name  - /Users/eric/Eric/AGAL2_Lactose/AGAL2_2.3/output2.3_reindex1.mtz
Output reflection file. Logical name - HKLOUT actual file name - /Users/eric/CCP4_DATABASE/temp/PROJECT_49_4_mtz_1.tmp
 
Cell from mtz :    90.727    90.727   216.936    90.000    90.000   120.000
Space group from mtz: number -  154; name - P 32 2 1
 
  Refinement type                        : Rigid Body
 
 
    ****                 Domain Definition                  ****
 
  No domains have been defined. All atoms will be refined as one rigid body
  Residual                               : Rice Maximum Likelihood for Fs
 
    ****          Least-square scaling parameters           ****
 
Overall scale
Overall B value
Overall anisotropic B with tr(B) = 0.0
Constant bulk solvent in non protein region
Probe radii for non-ions     1.200
Probe radii for ions         0.800
Shrinkage of the mask  by    0.800
 
  Experimental sigmas used for weighting
  Number of Bins and width:    20       0.0095
  Scaling type                           :
          Wilson using 1 Gaussian
  using working set of reflns but not experimental sigmas
 
  Estimation of SigmaA Using 2 Gaussians:
  using  free set of reflns with experimental sigmas
  using  free set of reflns with experimental sigmas
 
  Scaling and SigmaA resln:    78.5670  2.3000
 
 
Monitoring style is "MEDIUM". Complete information will be printed out in the
first and last cycle. In all other cycles minimum information will be printed out
Sigma cutoffs for printing out outliers
If deviation of restraint parameter > alpha*sigma then information will be printed out
Distance outliers      10.000
Angle outliers         10.000
Torsion outliers       10.000
Chiral volume outliers 10.000
Plane outliers         10.000
Non-bonding outliers   10.000
B value  outliers      10.000
---------------------------------------------------------------
 
 /Users/eric/Eric/AGal1_Glycerol/bind7/bindividual7.pdb                                                                                                                                                                                                          
 Input file :/Users/eric/Eric/AGal1_Glycerol/bind7/bindividual7.pdb
 pdb_or_cifP

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib

  ERROR: number of chains >   300
         Change parameter MAXCHAIN in "atom_com.fh"

FORMATTED      OLD     file opened on unit  45
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical name: ATOMSF, Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/atomsf.lib
<!--SUMMARY_END--></FONT></B>

 
 
 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c
 
 
  C      2.3100  20.8439   1.0200  10.2075   1.5886   0.5687   0.8650  51.6512   0.2156
  O      3.0485  13.2771   2.2868   5.7011   1.5463   0.3239   0.8670  32.9089   0.2508
  N     12.2126   0.0057   3.1322   9.8933   2.0125  28.9975   1.1663   0.5826 -11.5290
  S      6.9053   1.4679   5.2034  22.2151   1.4379   0.2536   1.5863  56.1720   0.8669
 
 
 Number of reflections in file      46891
 Number of reflection read          46891
 
     Rigid body cycle =      1
 
 w_average   0.400687844
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.690, B  =  -5.554
Partial structure    1: scale =    0.347, B  =  37.158
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
 
    ****      Things for loggraph, R factor and others      ****
 
 
$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1. <Rfactor> v. resln :N:1,6,7,11,12:
:Cycle    1. <Fobs> and <Fc> v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.005     572  94.77  1046.1  1026.1  0.32  0.35      26   927.1   964.2  0.33  0.37
 0.014     995  99.81   889.0   875.7  0.24  0.24      42   822.5   783.6  0.23  0.24
 0.024    1232  99.62   640.2   668.9  0.27  0.25      72   643.1   690.1  0.26  0.24
 0.033    1424  99.07   712.9   732.6  0.23  0.22      73   681.8   676.4  0.24  0.23
 0.043    1609  99.24   812.8   790.8  0.21  0.21      79   822.8   812.1  0.21  0.21
 0.052    1744  98.66   849.8   791.5  0.20  0.20      96   914.1   829.6  0.19  0.20
 0.062    1880  98.77   782.4   722.9  0.22  0.21     127   756.6   714.8  0.24  0.23
 0.071    1984  98.27   696.6   623.1  0.24  0.22     113   724.8   656.3  0.22  0.22
 0.080    2182  98.24   626.8   550.9  0.24  0.22     106   600.3   518.5  0.21  0.19
 0.090    2239  97.92   540.4   472.1  0.25  0.23     117   563.6   459.3  0.27  0.25
 0.099    2383  97.77   454.5   402.0  0.26  0.24     113   454.7   425.5  0.28  0.25
 0.109    2424  97.38   392.9   374.0  0.26  0.22     144   389.7   378.7  0.27  0.23
 0.118    2525  97.16   330.5   323.5  0.27  0.23     146   355.2   350.3  0.28  0.22
 0.128    2615  96.96   299.4   297.9  0.27  0.23     132   273.3   272.9  0.30  0.25
 0.137    2748  96.92   267.1   268.8  0.27  0.23     143   257.4   263.0  0.27  0.22
 0.147    2813  96.37   241.6   243.7  0.29  0.25     131   232.8   222.0  0.28  0.25
 0.156    2872  96.31   222.7   227.4  0.30  0.25     159   231.0   242.3  0.28  0.22
 0.165    2960  96.08   206.3   212.7  0.30  0.25     151   186.7   190.3  0.32  0.27
 0.175    3004  95.78   192.5   197.5  0.30  0.26     176   179.4   196.9  0.35  0.30
 0.184    3092  95.26   175.5   184.6  0.32  0.27     162   175.9   178.1  0.31  0.28
$$
 
    ****            Fom and SigmaA vs resolution            ****
 
 $TABLE: Cycle    1. Fom(<cos(DelPhi)>-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 $$
 $$
  0.0049   363   0.833   209   0.776   572   0.812  1.050
  0.0143   765   0.826   230   0.716   995   0.801  1.039
  0.0238   989   0.758   243   0.668  1232   0.740  1.028
  0.0332  1200   0.822   224   0.725  1424   0.807  1.017
  0.0427  1380   0.861   229   0.752  1609   0.845  1.005
  0.0521  1536   0.891   208   0.793  1744   0.879  0.994
  0.0615  1648   0.885   232   0.779  1880   0.872  0.983
  0.0710  1774   0.886   210   0.789  1984   0.875  0.972
  0.0804  1970   0.878   212   0.814  2182   0.872  0.962
  0.0899  2019   0.864   220   0.803  2239   0.858  0.951
  0.0993  2167   0.844   216   0.736  2383   0.834  0.940
  0.1088  2217   0.832   207   0.757  2424   0.825  0.930
  0.1182  2319   0.815   206   0.703  2525   0.805  0.920
  0.1277  2414   0.807   201   0.749  2615   0.803  0.910
  0.1371  2541   0.805   207   0.704  2748   0.798  0.900
  0.1465  2601   0.807   212   0.698  2813   0.799  0.890
  0.1560  2670   0.820   202   0.722  2872   0.814  0.880
  0.1654  2756   0.831   204   0.696  2960   0.822  0.870
  0.1749  2810   0.833   194   0.732  3004   0.826  0.860
  0.1843  2884   0.841   208   0.718  3092   0.833  0.851
 $$
Resolution limits                    =     78.567     2.300
Number of used reflections           =      43297
Percentage observed                  =    97.2637
Percentage of free reflections       =     5.0608
Overall R factor                     =     0.2529
Free R factor                        =     0.2552
Overall weighted R factor            =     0.2317
Free weighted R factor               =     0.2329
Overall correlation coefficient      =     0.9067
Free correlation coefficient         =     0.9073
Cruickshanks DPI for coordinate error=     0.2346
DPI based on free R factor           =     0.2368
Overall figure of merit              =     0.8270
ML based su of positional parameters =     0.1646
ML based su of thermal parameters    =     6.5653
-----------------------------------------------------------------------------
 special position -----------  2.94012046
 Maximum shift =  0.0690383911
 
     Rigid body cycle =      2
 
 w_average   0.403022379
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.602
Partial structure    1: scale =    0.347, B  =  37.227
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2489
Free R factor                        =     0.2529
Overall figure of merit              =     0.8315
-----------------------------------------------------------------------------
 special position -----------  2.91031408
 Maximum shift =  0.0416564941
 
     Rigid body cycle =      3
 
 w_average   0.403639644
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.588
Partial structure    1: scale =    0.347, B  =  37.460
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2473
Free R factor                        =     0.2521
Overall figure of merit              =     0.8327
-----------------------------------------------------------------------------
 special position -----------  2.89288998
 Maximum shift =  0.0251617432
 
     Rigid body cycle =      4
 
 w_average   0.403920263
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.613
Partial structure    1: scale =    0.347, B  =  37.277
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2467
Free R factor                        =     0.2517
Overall figure of merit              =     0.8333
-----------------------------------------------------------------------------
 special position -----------  2.88268113
 Maximum shift =  0.0152359009
 
     Rigid body cycle =      5
 
 w_average   0.403863668
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.618
Partial structure    1: scale =    0.347, B  =  37.383
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2465
Free R factor                        =     0.2516
Overall figure of merit              =     0.8332
-----------------------------------------------------------------------------
 special position -----------  2.87668657
 Maximum shift =  0.00928497314
 
     Rigid body cycle =      6
 
 w_average   0.403888226
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.617
Partial structure    1: scale =    0.347, B  =  37.295
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2464
Free R factor                        =     0.2516
Overall figure of merit              =     0.8333
-----------------------------------------------------------------------------
 special position -----------  2.87312007
 Maximum shift =  0.0055770874
 
     Rigid body cycle =      7
 
 w_average   0.403847903
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.623
Partial structure    1: scale =    0.347, B  =  37.346
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2464
Free R factor                        =     0.2517
Overall figure of merit              =     0.8332
-----------------------------------------------------------------------------
 special position -----------  2.8710444
 Maximum shift =  0.00338745117
 
     Rigid body cycle =      8
 
 w_average   0.403779149
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.617
Partial structure    1: scale =    0.347, B  =  37.260
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8331
-----------------------------------------------------------------------------
 special position -----------  2.86982393
 Maximum shift =  0.00208282471
 
     Rigid body cycle =      9
 
 w_average   0.403811306
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.610
Partial structure    1: scale =    0.347, B  =  37.256
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2516
Overall figure of merit              =     0.8332
-----------------------------------------------------------------------------
 special position -----------  2.8690877
 Maximum shift =  0.00124359131
 
     Rigid body cycle =     10
 
 w_average   0.403813392
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.614
Partial structure    1: scale =    0.347, B  =  37.234
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8332
-----------------------------------------------------------------------------
 special position -----------  2.86866856
 Maximum shift =  0.00074005127
 
     Rigid body cycle =     11
 
 w_average   0.403826118
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.611
Partial structure    1: scale =    0.347, B  =  37.228
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8332
-----------------------------------------------------------------------------
 special position -----------  2.86842155
 Maximum shift =  0.000434875488
 
     Rigid body cycle =     12
 
 w_average   0.40375042
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.610
Partial structure    1: scale =    0.347, B  =  37.198
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8330
-----------------------------------------------------------------------------
 special position -----------  2.86828399
 Maximum shift =  0.000305175781
 
     Rigid body cycle =     13
 
 w_average   0.403772563
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.613
Partial structure    1: scale =    0.347, B  =  37.225
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8331
-----------------------------------------------------------------------------
 special position -----------  2.86818099
 Maximum shift =  0.000183105469
 
     Rigid body cycle =     14
 
 w_average   0.403803438
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.611
Partial structure    1: scale =    0.347, B  =  37.239
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8331
-----------------------------------------------------------------------------
 special position -----------  2.86812735
 Maximum shift =  9.15527344E-05
 
     Rigid body cycle =     15
 
 w_average   0.403761894
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.611
Partial structure    1: scale =    0.347, B  =  37.239
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8330
-----------------------------------------------------------------------------
 special position -----------  2.86810732
 Maximum shift =  7.62939453E-05
 
     Rigid body cycle =     16
 
 w_average   0.403799295
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.610
Partial structure    1: scale =    0.347, B  =  37.221
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8331
-----------------------------------------------------------------------------
 special position -----------  2.86808205
 Maximum shift =  3.05175781E-05
 
     Rigid body cycle =     17
 
 w_average   0.403870076
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.612
Partial structure    1: scale =    0.347, B  =  37.251
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8333
-----------------------------------------------------------------------------
 special position -----------  2.86808038
 Maximum shift =  3.81469727E-05
 
     Rigid body cycle =     18
 
 w_average   0.403810233
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.614
Partial structure    1: scale =    0.347, B  =  37.242
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8332
-----------------------------------------------------------------------------
 special position -----------  2.86809301
 Maximum shift =  1.52587891E-05
 
     Rigid body cycle =     19
 
 w_average   0.403859377
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.611
Partial structure    1: scale =    0.347, B  =  37.250
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall figure of merit              =     0.8333
-----------------------------------------------------------------------------
 special position -----------  2.86808658
 Maximum shift =  1.52587891E-05
 
     Rigid body cycle =     20
 
 w_average   0.403809905
           GRID VALUES: 
  0.116666667 Angstrom   for D
  4.96000004 Angstrom^2 for B
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.612
Partial structure    1: scale =    0.347, B  =  37.249
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
 
    ****      Things for loggraph, R factor and others      ****
 
 
$TABLE: Cycle   20. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   20. <Rfactor> v. resln :N:1,6,7,11,12:
:Cycle   20. <Fobs> and <Fc> v. resln :N:1,4,5,9,10:
:Cycle   20. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.005     572  94.77  1045.0  1024.9  0.32  0.35      26   926.1   961.4  0.33  0.38
 0.014     995  99.81   888.0   875.0  0.24  0.24      42   821.6   781.6  0.25  0.25
 0.024    1232  99.62   639.6   667.7  0.26  0.25      72   642.4   696.9  0.26  0.24
 0.033    1424  99.07   712.1   731.4  0.23  0.22      73   681.1   676.8  0.24  0.23
 0.043    1609  99.24   811.9   791.2  0.20  0.20      79   821.9   813.0  0.21  0.20
 0.052    1744  98.66   848.9   794.2  0.20  0.19      96   913.1   818.2  0.20  0.21
 0.062    1880  98.77   781.6   722.8  0.21  0.20     127   755.8   709.7  0.23  0.22
 0.071    1984  98.27   695.9   623.7  0.23  0.21     113   724.0   660.0  0.22  0.22
 0.080    2182  98.24   626.1   551.4  0.23  0.21     106   599.7   521.0  0.22  0.19
 0.090    2239  97.92   539.9   471.6  0.25  0.23     117   563.0   458.6  0.26  0.24
 0.099    2383  97.77   454.0   403.2  0.26  0.23     113   454.2   432.8  0.27  0.24
 0.109    2424  97.38   392.5   374.8  0.25  0.22     144   389.3   380.6  0.25  0.22
 0.118    2525  97.16   330.1   324.4  0.26  0.22     146   354.8   351.1  0.27  0.21
 0.128    2615  96.96   299.1   298.2  0.26  0.22     132   273.0   270.8  0.29  0.24
 0.137    2748  96.92   266.8   269.1  0.27  0.22     143   257.1   259.8  0.27  0.22
 0.147    2813  96.37   241.4   244.6  0.28  0.24     131   232.5   224.0  0.27  0.24
 0.156    2872  96.31   222.4   228.3  0.29  0.24     159   230.7   242.8  0.30  0.24
 0.165    2960  96.08   206.1   212.8  0.29  0.25     151   186.5   190.9  0.32  0.27
 0.175    3004  95.78   192.3   197.9  0.29  0.25     176   179.2   195.0  0.34  0.30
 0.184    3092  95.26   175.3   185.0  0.31  0.27     162   175.7   177.8  0.31  0.28
$$
 
    ****            Fom and SigmaA vs resolution            ****
 
 $TABLE: Cycle   20. Fom(<cos(DelPhi)>-acentric, centric, overall v resln:
 $GRAPHS:Cycle   20. M(Fom) v. resln :N:1,3,5,7,8:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 $$
 $$
  0.0049   363   0.842   209   0.782   572   0.820  1.053
  0.0143   765   0.837   230   0.723   995   0.810  1.042
  0.0238   989   0.769   243   0.678  1232   0.751  1.030
  0.0332  1200   0.831   224   0.733  1424   0.816  1.019
  0.0427  1380   0.867   229   0.769  1609   0.853  1.008
  0.0521  1536   0.898   208   0.798  1744   0.886  0.997
  0.0615  1648   0.890   232   0.791  1880   0.878  0.986
  0.0710  1774   0.890   210   0.787  1984   0.879  0.975
  0.0804  1970   0.884   212   0.813  2182   0.877  0.964
  0.0899  2019   0.870   220   0.806  2239   0.864  0.953
  0.0993  2167   0.851   216   0.743  2383   0.842  0.943
  0.1088  2217   0.839   207   0.766  2424   0.833  0.933
  0.1182  2319   0.823   206   0.703  2525   0.813  0.922
  0.1277  2414   0.813   201   0.758  2615   0.809  0.912
  0.1371  2541   0.811   207   0.717  2748   0.804  0.902
  0.1465  2601   0.813   212   0.726  2813   0.806  0.892
  0.1560  2670   0.826   202   0.727  2872   0.819  0.882
  0.1654  2756   0.836   204   0.700  2960   0.827  0.872
  0.1749  2810   0.836   194   0.739  3004   0.830  0.863
  0.1843  2884   0.845   208   0.718  3092   0.836  0.853
 $$
Resolution limits                    =     78.567     2.300
Number of used reflections           =      43297
Percentage observed                  =    97.2637
Percentage of free reflections       =     5.0608
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall weighted R factor            =     0.2258
Free weighted R factor               =     0.2297
Overall correlation coefficient      =     0.9111
Free correlation coefficient         =     0.9109
Cruickshanks DPI for coordinate error=     0.2285
DPI based on free R factor           =     0.2335
Overall figure of merit              =     0.8331
ML based su of positional parameters =     0.1595
ML based su of thermal parameters    =     6.3734
-----------------------------------------------------------------------------
 special position -----------  2.86809611
 Maximum shift =  1.52587891E-05
----------------------------------------------------------
  Rigid body parameters will be applied to coordinates
  as following
 
 Xnew = Rot*Xold - Rot*Tg + Tg +deltaTg
Where
 Xnew and Xold are new and old coordinates of atoms in
              this domain
 Rot           is rotation matrix derived from Euler angles
 Tg            is centre of mass of this domain
 deltaTg       is shift of centre of mass
----------------------------------------------------------
Domain     1
Centre of mass:      2.125    56.739    94.597
 Euler angles and deltaTg:       179.95     0.09   179.94     0.00    -0.08     0.01
 
 Matrix and deltaTg
        1.000     0.002    -0.002
       -0.002     1.000     0.000
        0.002     0.000     1.000
       -0.002    -0.085     0.007
 
   Polar angles: PHI, PSI(or Omega), CHI(or Kappa), deltaTg:     45.00   179.96    -0.11     0.00    -0.08     0.01
 

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: /Users/eric/CCP4_DATABASE/temp/PROJECT_49_4_mtz_1.tmp 

 * Title:

   Output mtz file from refmac

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 AGAL
          AGAL2
          AGAL2_3
             90.7270   90.7270  216.9360   90.0000   90.0000  120.0000
             1.54000

 * Number of Columns = 13

 * Number of Reflections = 46858

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :


 * Column Labels, Types, Ranges [and Dataset IDs] :

 H                               H              0.0000             34.0000        0 
 K                               H              0.0000             19.0000        0 
 L                               H            -94.0000             94.0000        0 
 FreeR_flag                      I              0.0000             19.0000        0 
 F_AGAL2_3                       F             24.0782           5137.6616        1 
 SIGF_AGAL2_3                    Q              3.1116             90.0453        1 
 FC                              F              0.1779          10982.6543        1 
 PHIC                            P              0.0000            360.0000        1 
 FWT                             F              0.0184           5962.9512        1 
 PHWT                            P             -0.0000            360.0000        1 
 DELFWT                          F              0.0000           1873.9866        1 
 PHDELWT                         P              0.0000            360.0000        1 
 FOM                             W              0.0000              1.0000        1 


 * Cell Dimensions : (obsolete - use crystal cells)

   90.7270   90.7270  216.9360   90.0000   90.0000  120.0000 

 *  Resolution Range :

    0.00116    0.18902     (     29.423 -      2.300 A )

 * Sort Order :

      0     0     0     0     0

 * Number of Symmetry Operations = 6 
 * Number of Primitive Operations = 6 
 * Space Group = 154 'P 32 2 1' 
 * Lattice Type = P 
 * Point Group Name = PG321 

 * Symmetry Operations : 

 Symmetry 1 X,  Y,  Z                                                   
  1.00  0.00  0.00  0.00 
  0.00  1.00  0.00  0.00 
  0.00  0.00  1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 2 -Y,  X-Y,  Z+2/3                                            
  0.00 -1.00  0.00  0.00 
  1.00 -1.00  0.00  0.00 
  0.00  0.00  1.00  0.67 
  0.00  0.00  0.00  1.00 
 Symmetry 3 -X+Y,  -X,  Z+1/3                                           
 -1.00  1.00  0.00  0.00 
 -1.00  0.00  0.00  0.00 
  0.00  0.00  1.00  0.33 
  0.00  0.00  0.00  1.00 
 Symmetry 4 Y,  X,  -Z                                                  
  0.00  1.00  0.00  0.00 
  1.00  0.00  0.00  0.00 
  0.00  0.00 -1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 5 -X,  -X+Y,  -Z+2/3                                          
 -1.00  0.00  0.00  0.00 
 -1.00  1.00  0.00  0.00 
  0.00  0.00 -1.00  0.67 
  0.00  0.00  0.00  1.00 
 Symmetry 6 X-Y,  -Y,  -Z+1/3                                           
  1.00 -1.00  0.00  0.00 
  0.00 -1.00  0.00  0.00 
  0.00  0.00 -1.00  0.33 
  0.00  0.00  0.00  1.00 
 
-----------------------------------------------------------------------------
Overall               : scale =    0.691, B  =  -5.615
Partial structure    1: scale =    0.347, B  =  37.243
Overall anisotropic scale factors
   B11 =  1.11 B22 =  1.11 B33 = -1.66 B12 =  0.55 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
 
    ****      Things for loggraph, R factor and others      ****
 
 
$TABLE: Cycle   21. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   21. <Rfactor> v. resln :N:1,6,7,11,12:
:Cycle   21. <Fobs> and <Fc> v. resln :N:1,4,5,9,10:
:Cycle   21. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.005     572  94.77  1045.0  1024.9  0.32  0.35      26   926.1   961.4  0.33  0.38
 0.014     995  99.81   888.1   875.0  0.24  0.24      42   821.6   781.6  0.25  0.25
 0.024    1232  99.62   639.6   667.7  0.26  0.25      72   642.4   696.9  0.26  0.24
 0.033    1424  99.07   712.2   731.4  0.23  0.22      73   681.1   676.8  0.24  0.23
 0.043    1609  99.24   812.0   791.2  0.20  0.20      79   822.0   813.0  0.21  0.20
 0.052    1744  98.66   848.9   794.3  0.20  0.19      96   913.2   818.2  0.20  0.21
 0.062    1880  98.77   781.6   722.8  0.21  0.20     127   755.8   709.8  0.23  0.22
 0.071    1984  98.27   695.9   623.7  0.23  0.21     113   724.1   660.0  0.22  0.22
 0.080    2182  98.24   626.2   551.5  0.23  0.21     106   599.7   521.1  0.22  0.19
 0.090    2239  97.92   539.9   471.6  0.25  0.23     117   563.0   458.6  0.26  0.24
 0.099    2383  97.77   454.0   403.2  0.26  0.23     113   454.2   432.8  0.27  0.24
 0.109    2424  97.38   392.5   374.9  0.25  0.22     144   389.3   380.6  0.25  0.22
 0.118    2525  97.16   330.1   324.5  0.26  0.22     146   354.8   351.1  0.27  0.21
 0.128    2615  96.96   299.1   298.3  0.26  0.22     132   273.0   270.8  0.29  0.24
 0.137    2748  96.92   266.8   269.2  0.27  0.22     143   257.1   259.8  0.27  0.22
 0.147    2813  96.37   241.4   244.6  0.28  0.24     131   232.6   224.0  0.27  0.24
 0.156    2872  96.31   222.4   228.4  0.29  0.24     159   230.7   242.8  0.30  0.24
 0.165    2960  96.08   206.1   212.8  0.29  0.25     151   186.5   190.9  0.32  0.27
 0.175    3004  95.78   192.3   198.0  0.29  0.25     176   179.2   195.0  0.34  0.30
 0.184    3092  95.26   175.3   185.0  0.31  0.27     162   175.7   177.8  0.31  0.28
$$
 
    ****            Fom and SigmaA vs resolution            ****
 
 $TABLE: Cycle   21. Fom(<cos(DelPhi)>-acentric, centric, overall v resln:
 $GRAPHS:Cycle   21. M(Fom) v. resln :N:1,3,5,7,8:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 $$
 $$
  0.0049   363   0.843   209   0.783   572   0.821  1.053
  0.0143   765   0.837   230   0.723   995   0.811  1.042
  0.0238   989   0.770   243   0.678  1232   0.752  1.030
  0.0332  1200   0.832   224   0.733  1424   0.816  1.019
  0.0427  1380   0.868   229   0.769  1609   0.854  1.008
  0.0521  1536   0.899   208   0.798  1744   0.887  0.997
  0.0615  1648   0.891   232   0.791  1880   0.878  0.986
  0.0710  1774   0.890   210   0.787  1984   0.879  0.975
  0.0804  1970   0.884   212   0.813  2182   0.878  0.964
  0.0899  2019   0.870   220   0.806  2239   0.864  0.953
  0.0993  2167   0.851   216   0.743  2383   0.842  0.943
  0.1088  2217   0.839   207   0.766  2424   0.833  0.932
  0.1182  2319   0.823   206   0.703  2525   0.813  0.922
  0.1277  2414   0.813   201   0.757  2615   0.809  0.912
  0.1371  2541   0.810   207   0.716  2748   0.803  0.902
  0.1465  2601   0.813   212   0.725  2813   0.806  0.892
  0.1560  2670   0.825   202   0.727  2872   0.818  0.882
  0.1654  2756   0.836   204   0.699  2960   0.826  0.872
  0.1749  2810   0.836   194   0.738  3004   0.829  0.863
  0.1843  2884   0.844   208   0.718  3092   0.836  0.853
 $$
Resolution limits                    =     78.567     2.300
Number of used reflections           =      43297
Percentage observed                  =    97.2637
Percentage of free reflections       =     5.0608
Overall R factor                     =     0.2463
Free R factor                        =     0.2517
Overall weighted R factor            =     0.2258
Free weighted R factor               =     0.2297
Overall correlation coefficient      =     0.9111
Free correlation coefficient         =     0.9109
Cruickshanks DPI for coordinate error=     0.2285
DPI based on free R factor           =     0.2335
Overall figure of merit              =     0.8330
ML based su of positional parameters =     0.1595
ML based su of thermal parameters    =     6.3734
-----------------------------------------------------------------------------
  Time in seconds: CPU =       358.30
             Elapsed =         512.00
 
    **** Things for loggraph, R factor and others vs cycle  ****
 
 
$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS:<Rfactor> vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LLG vs cycle :N:1,5:
:Geometry vs cycle:N:1,6,7,8:
$$
      Ncyc   Rfact   Rfree     FOM         LLG  rmsBOND  rmsANGLE rmsCHIRAL $$
$$
         0   0.253   0.255    0.827      281079.6    0.0      0.0      0.0
         1   0.249   0.253    0.831      280363.7    0.0      0.0      0.0
         2   0.247   0.252    0.833      280062.7    0.0      0.0      0.0
         3   0.247   0.252    0.833      279969.5    0.0      0.0      0.0
         4   0.247   0.252    0.833      279938.8    0.0      0.0      0.0
         5   0.246   0.252    0.833      279922.7    0.0      0.0      0.0
         6   0.246   0.252    0.833      279921.7    0.0      0.0      0.0
         7   0.246   0.252    0.833      279911.2    0.0      0.0      0.0
         8   0.246   0.252    0.833      279900.7    0.0      0.0      0.0
         9   0.246   0.252    0.833      279903.8    0.0      0.0      0.0
        10   0.246   0.252    0.833      279901.5    0.0      0.0      0.0
        11   0.246   0.252    0.833      279899.8    0.0      0.0      0.0
        12   0.246   0.252    0.833      279904.1    0.0      0.0      0.0
        13   0.246   0.252    0.833      279901.3    0.0      0.0      0.0
        14   0.246   0.252    0.833      279901.0    0.0      0.0      0.0
        15   0.246   0.252    0.833      279902.3    0.0      0.0      0.0
        16   0.246   0.252    0.833      279904.6    0.0      0.0      0.0
        17   0.246   0.252    0.833      279905.5    0.0      0.0      0.0
        18   0.246   0.252    0.833      279904.4    0.0      0.0      0.0
        19   0.246   0.252    0.833      279903.4    0.0      0.0      0.0
        20   0.246   0.252    0.833      279904.9    0.0      0.0      0.0
 $$
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Refmac_5.2.0005:  End of Refmac_5.2.0005
Times: User:     291.7s System:   69.2s Elapsed:     7:30  
</pre>
</html>
<!--SUMMARY_END-->
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
Writing final coordinates to /Users/eric/bindividual7_refmac1.pdb
***************************************************************************

***************************************************************************
* Information from CCP4Interface script
***************************************************************************
Writing final phases to /Users/eric/output2.3_refmac1.mtz
***************************************************************************

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 5.0: FFT                version 5.0       : 19/07/04##
 ###############################################################
 User: eric  Run date:  8/ 7/2005 Run time: 18:19:23 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.

<!--SUMMARY_END--></FONT></B>
 Data line--- title 2FO-1FC
 Data line--- labin F1=FWT PHI=PHWT
 Data line--- end

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /Users/eric/output2.3_refmac1.mtz 

 * Title:

   Output mtz file from refmac

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 AGAL
          AGAL2
          AGAL2_3
             90.7270   90.7270  216.9360   90.0000   90.0000  120.0000
             1.54000

 * Number of Columns = 13

 * Number of Reflections = 46858

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :


 * Column Labels :

 H K L FreeR_flag F_AGAL2_3 SIGF_AGAL2_3 FC PHIC FWT PHWT DELFWT PHDELWT FOM

 * Column Types :

 H H H I F Q F P F P F P W

 * Associated datasets :

 0 0 0 0 1 1 1 1 1 1 1 1 1

 * Cell Dimensions : (obsolete - use crystal cells)

   90.7270   90.7270  216.9360   90.0000   90.0000  120.0000 

 *  Resolution Range :

    0.00115    0.18902     (     29.424 -      2.300 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'P 32 2 1' (number     154)


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib

 ***  Calculation symmetry using space-group CalcSpaceGroup  154 ***

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib

 Map cell is set to:   90.73   90.73  216.94   90.00   90.00  120.00
  FREE column NOT assigned


 Coefficients used for Fourier calculation:-
 *******************************************


 Fourier synthesis: ( k1 * F1) exp( i PHI)

    F1   =  FWT
    PHI  =  PHWT                          



 Resolution limits:     29.42     2.30
 Scale & B for F1 :    1.00000  0.00000

 *  F used = Scale * exp(- B * (sin theta/lambda)**2);  ** Scale and B applied to F BEFORE squaring for Patterson  **


 *** No reflections excluded ***




 Number of symmetry and primitive operations =   6   6 Space-group for FFT = 154  True space-group = 154 List terms gt     0
 Sym reset
    1.00    0.00    0.00    0.00   0
    0.00    1.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
    0.00   -1.00    0.00    0.00   0
    1.00   -1.00    0.00    0.00   0
    0.00    0.00    1.00    0.67  16

 Sym reset
   -1.00    1.00    0.00    0.00   0
   -1.00    0.00    0.00    0.00   0
    0.00    0.00    1.00    0.33   8

 Sym reset
    0.00    1.00    0.00    0.00   0
    1.00    0.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
   -1.00    0.00    0.00    0.00   0
   -1.00    1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.67  16

 Sym reset
    1.00   -1.00    0.00    0.00   0
    0.00   -1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.33   8


 Axis order in map: fast=Y,  medium= X,  slow(section)= Z


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 ** The limits of the map have been set to those of
 the CCP4 asymmetric unit for spacegroup  154

    Min X   Max X   Min Y   Max Y   Min Z   Max Z
    0.000   1.000   0.000   1.000   0.000   0.167

 (expressed in fractional coordinates and with x,y,z
  referring to the unpermutated axes.)


 Permutation of axes: (program=input)  x= X,  y= Y,  z= Z


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 Indices should be permuted by FFT to order  h   k   l



        3 sort keys, in columns    1   2   3



  ****  Largest F Value *** Reflection   4  4  3        5962.95

                                         Mean F          424.56

    53374 records passed to sort

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: FFTHKLSCR   Filename: /tmp/eric/fft_IO4.02377 

    53374 records output

 OPENED INPUT MTZ FILE 
 Logical Name: FFTHKLSCR   Filename: /tmp/eric/fft_IO4.02377 

 Before permutation :
           Maximum indices hkl ...................   39   39   94
           Sampling intervals on xyz .............  120  120  270
           Map limits in grid points on xyz ......    0  119       0  119       0   45

 Binary map will be written to stream   1

 Data is assumed to be sorted
 After permutation :
           Maximum indices hkl ...................   39   39   94
           Sampling intervals on xyz .............  120  120  270
           Map limits in grid points on xyz ......    0  119       0  119       0   45


                              Fourier synthesis for space-group P3121/P3221


           Size of working array (words) ......................  990400
           Number of layers of h in each pass (P1) ............    1834
           Number of map sections in each pass (P2) ...........      68



  ****  Largest F Value *** Reflection   4  4  3        5962.95

                                         Mean F          424.56

      53374 Structure factors used out of  53374 on file. 
 Last reflection read    34    0    9 "H" limits:    0   39

 Logical Name: MAPOUT   Filename: /Users/eric/CCP4_DATABASE/temp/PROJECT_49_7_tmp_map.tmp 

File name for output map file on unit   1 : /Users/eric/CCP4_DATABASE/temp/PROJECT_49_7_tmp_map.tmp
logical name MAPOUT


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib

 F000 =    0.000E+00          V =    1.546E+06

 Section axis is Z

 Binary output has Y running fastest, X next
  Section Z =   0 minimum rho =        -0.7582 at X =  82 Y =  13 maximum rho =         1.8015 at X =  98 Y =  38
  Section Z =   1 minimum rho =        -0.6991 at X =  32 Y =  73 maximum rho =         1.6770 at X =  38 Y =  98
  Section Z =   2 minimum rho =        -0.7606 at X =  33 Y =  65 maximum rho =         1.3749 at X =  91 Y =  40
  Section Z =   3 minimum rho =        -0.7355 at X =  41 Y =  79 maximum rho =         1.4201 at X =  40 Y =  75
  Section Z =   4 minimum rho =        -0.7995 at X =  18 Y =  75 maximum rho =         1.3607 at X =  23 Y =  64
  Section Z =   5 minimum rho =        -0.7530 at X =  30 Y = 118 maximum rho =         1.4268 at X =  30 Y =  68
  Section Z =   6 minimum rho =        -0.8580 at X =  22 Y =  95 maximum rho =         1.6070 at X =  21 Y =  77
  Section Z =   7 minimum rho =        -0.7455 at X =  23 Y =  93 maximum rho =         1.9712 at X =  21 Y =  77
  Section Z =   8 minimum rho =        -0.8087 at X =  18 Y =  74 maximum rho =         2.1855 at X =  39 Y =  90
  Section Z =   9 minimum rho =        -0.8760 at X =  39 Y = 105 maximum rho =         1.9512 at X =  39 Y =  90
  Section Z =  10 minimum rho =        -0.8438 at X =  31 Y =  93 maximum rho =         1.3656 at X =  45 Y =  94
  Section Z =  11 minimum rho =        -0.8566 at X =  23 Y =  84 maximum rho =         1.6642 at X =  41 Y = 101
  Section Z =  12 minimum rho =        -0.8212 at X =  29 Y =  86 maximum rho =         1.5376 at X =  32 Y =  79
  Section Z =  13 minimum rho =        -0.7901 at X =  15 Y =  77 maximum rho =         1.4249 at X =  32 Y =  80
  Section Z =  14 minimum rho =        -0.8096 at X =  15 Y =  78 maximum rho =         1.2711 at X =  28 Y =  90
  Section Z =  15 minimum rho =        -0.7817 at X =  24 Y =  88 maximum rho =         1.6622 at X =  20 Y =  89
  Section Z =  16 minimum rho =        -0.9191 at X =  23 Y =  74 maximum rho =         1.9127 at X =  26 Y =  96
  Section Z =  17 minimum rho =        -0.8462 at X =  24 Y =  74 maximum rho =         1.6289 at X =  26 Y =  96
  Section Z =  18 minimum rho =        -0.8621 at X =  18 Y =  68 maximum rho =         1.5575 at X =  44 Y = 112
  Section Z =  19 minimum rho =        -0.7289 at X =  26 Y =  95 maximum rho =         1.4770 at X =  36 Y =  92
  Section Z =  20 minimum rho =        -0.7657 at X =  29 Y =  64 maximum rho =         1.5978 at X =  28 Y = 107
  Section Z =  21 minimum rho =        -0.7363 at X =  40 Y =   6 maximum rho =         1.3515 at X =  25 Y =  62
  Section Z =  22 minimum rho =        -0.7642 at X =  39 Y =  74 maximum rho =         1.4466 at X =  40 Y =  83
  Section Z =  23 minimum rho =        -0.7667 at X = 103 Y =  71 maximum rho =         1.4242 at X =  27 Y =  73
  Section Z =  24 minimum rho =        -0.7400 at X = 103 Y =  71 maximum rho =         1.7644 at X =  33 Y =  78
  Section Z =  25 minimum rho =        -0.7627 at X =  67 Y =  35 maximum rho =         1.7411 at X =  46 Y =  49
  Section Z =  26 minimum rho =        -0.7964 at X =  35 Y = 106 maximum rho =         1.4734 at X =  96 Y =  56
  Section Z =  27 minimum rho =        -0.7805 at X =  36 Y =  83 maximum rho =         1.5012 at X =  34 Y =  85
  Section Z =  28 minimum rho =        -0.7690 at X =  83 Y =  41 maximum rho =         1.7347 at X =  61 Y =  13
  Section Z =  29 minimum rho =        -0.7938 at X =  80 Y =  57 maximum rho =         1.6674 at X =  62 Y =  12
  Section Z =  30 minimum rho =        -0.7626 at X =  58 Y =  11 maximum rho =         1.5967 at X =  98 Y =  68
  Section Z =  31 minimum rho =        -0.7401 at X =  87 Y =  38 maximum rho =         1.7903 at X =  31 Y =  44
  Section Z =  32 minimum rho =        -0.8237 at X =  45 Y =  74 maximum rho =         1.9257 at X =  31 Y =  44
  Section Z =  33 minimum rho =        -0.8835 at X =  89 Y =  58 maximum rho =         1.9842 at X =  54 Y =  66
  Section Z =  34 minimum rho =        -0.7989 at X =  40 Y =  65 maximum rho =         1.5425 at X =  82 Y =  44
  Section Z =  35 minimum rho =        -0.9035 at X =  90 Y =  57 maximum rho =         1.5104 at X =  78 Y =  39
  Section Z =  36 minimum rho =        -0.7928 at X =  47 Y =  71 maximum rho =         1.5048 at X =  40 Y =  53
  Section Z =  37 minimum rho =        -0.8656 at X =  83 Y =  45 maximum rho =         1.5277 at X =  89 Y =  41
  Section Z =  38 minimum rho =        -0.8776 at X =  40 Y =  61 maximum rho =         1.5468 at X =  97 Y =  43
  Section Z =  39 minimum rho =        -0.8714 at X =  78 Y =  48 maximum rho =         2.3058 at X =  97 Y =  43
  Section Z =  40 minimum rho =        -0.8385 at X =  91 Y =  52 maximum rho =         2.0989 at X =  38 Y =  62
  Section Z =  41 minimum rho =        -0.8781 at X =  97 Y =  62 maximum rho =         1.8189 at X =  57 Y =  68
  Section Z =  42 minimum rho =        -0.9391 at X =  54 Y =  77 maximum rho =         1.6527 at X =  33 Y =  37
  Section Z =  43 minimum rho =        -0.8218 at X =  32 Y =  58 maximum rho =         1.9320 at X = 107 Y =  60
  Section Z =  44 minimum rho =        -0.8168 at X =  84 Y =  36 maximum rho =         2.0654 at X =  49 Y =  83
  Section Z =  45 minimum rho =        -0.7758 at X =  44 Y =  54 maximum rho =         1.4155 at X =  45 Y =  84


 Overall maximum rho =          2.3058 on section Z =  39 at X =  97 Y =  43


 Overall minimum rho =         -0.9391 on section Z =  42 at X =  54 Y =  77

  Average density on this map is          0.00026007
 2FO-1FC

 Logical Name: MAPOUT   Filename: /Users/eric/CCP4_DATABASE/temp/PROJECT_49_7_tmp_map.tmp 

File name for input map file on unit   1 : /Users/eric/CCP4_DATABASE/temp/PROJECT_49_7_tmp_map.tmp
file size 2651104 ; logical name MAPOUT



           Number of columns, rows, sections ...............  120  120   46
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  119    0  119    0   45
           Grid sampling on x, y, z ........................  120  120  270
           Cell dimensions .................................  90.72700  90.72700 216.93600  90.00000  90.00000 120.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................    -0.93911
           Maximum density .................................     2.30576
           Mean density ....................................     0.00026
           Rms deviation from mean density .................     0.27475
           Space-group .....................................  154
           Number of titles ................................    1


     Labels:                            
  2FO-1FC


<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 FFT:  Normal termination
Times: User:       1.6s System:    0.1s Elapsed:     0:03  
</pre>
</html>
<!--SUMMARY_END-->
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 5.0: mapmask            version 5.0       : 16/06/04##
 ###############################################################
 User: eric  Run date:  8/ 7/2005 Run time: 18:19:26 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.

<!--SUMMARY_END--></FONT></B>
 Data line--- BORDER 5.0
 Comment line--- ## This script run with the command   ##########
 Comment line--- # mapmask MAPIN /Users/eric/CCP4_DATABASE/temp/PROJECT_49_7_tmp_map.tmp MAPOUT /Users/eric/CCP4_DATABASE/temp/PROJECT_49_8_tmp_map.tmp XYZIN /Users/eric/bindividual7_refmac1.pdb
 Comment line--- ################################################

 Logical Name: MAPIN   Filename: /Users/eric/CCP4_DATABASE/temp/PROJECT_49_7_tmp_map.tmp 

File name for input map file on unit   1 : /Users/eric/CCP4_DATABASE/temp/PROJECT_49_7_tmp_map.tmp
file size 2651104 ; logical name MAPIN



           Number of columns, rows, sections ...............  120  120   46
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  119    0  119    0   45
           Grid sampling on x, y, z ........................  120  120  270
           Cell dimensions .................................  90.72700  90.72700 216.93600  90.00000  90.00000 120.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................    -0.93911
           Maximum density .................................     2.30576
           Mean density ....................................     0.00026
           Rms deviation from mean density .................     0.27475
           Space-group .....................................  154
           Number of titles ................................    1


     Labels:                            
  2FO-1FC


 Unit cell volume: 1546448.0
 Orthogonalisation matrices:
   90.727 -45.364   0.000           0.011   0.006   0.000
    0.000  78.572   0.000           0.000   0.013   0.000
    0.000   0.000 216.936           0.000   0.000   0.005
 Real space metric tensor:      
    8231.4   8231.4  47061.2  -8231.4      0.0      0.0
 Reciprocal space metric tensor:
  0.000162 0.000162 0.000021 0.000162 0.000000 0.000000

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


  Logical name: XYZIN  File name: /Users/eric/bindividual7_refmac1.pdb
  PDB file is being opened on unit 1 for INPUT.

  MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE


             RF                                  RO

    0.011   0.006  -0.000  -0.000       90.140 -45.070   0.000  -0.000
   -0.000   0.013  -0.000   0.000        0.000  78.064   0.000   0.000
    0.000  -0.000   0.005   0.000        0.000   0.000 216.266  -0.000
   -0.000   0.000  -0.000   1.000       -0.000   0.000  -0.000   1.000

 Number of atoms read:    6682

 INPUT  MASK EXTENT
         0 :  119         0 :  119         0 :   45
 OUTPUT MASK EXTENT
       -28 :  125        40 :  143        57 :  174


 MAP/MASK READ SUCCESSFUL



 EXTEND XTAL  mode
 Spacegroup symmetry and cell repeat will be used to expand
 the map.



 Logical Name: MAPOUT   Filename: /Users/eric/CCP4_DATABASE/temp/PROJECT_49_8_tmp_map.tmp 

File name for output map file on unit   1 : /Users/eric/CCP4_DATABASE/temp/PROJECT_49_8_tmp_map.tmp
logical name MAPOUT

    Cell ..........  90.72700  90.72700 216.93600  90.00000  90.00000 120.00000
    Space group ...154
    Number of columns, rows, sections ........  104  154  118
    Start and stop points on cols, rows, secs.   40: 143  -28: 125   57: 174
    Fast, medium, slow axes ..................    Y    X    Z
    Grid sampling on x, y, z .................  120  120  270
    Start and stop points on x, y, z .........  -28: 125   40: 143   57: 174

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 mapmask:   (mapmask) - normal termination 
Times: User:       0.5s System:    0.1s Elapsed:     0:01  
</pre>
</html>
<!--SUMMARY_END-->
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 5.0: FFT                version 5.0       : 19/07/04##
 ###############################################################
 User: eric  Run date:  8/ 7/2005 Run time: 18:19:27 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.

<!--SUMMARY_END--></FONT></B>
 Data line--- title 1FO-1FC
 Data line--- labin F1=DELFWT PHI=PHDELWT
 Data line--- end

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /Users/eric/output2.3_refmac1.mtz 

 * Title:

   Output mtz file from refmac

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 AGAL
          AGAL2
          AGAL2_3
             90.7270   90.7270  216.9360   90.0000   90.0000  120.0000
             1.54000

 * Number of Columns = 13

 * Number of Reflections = 46858

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :


 * Column Labels :

 H K L FreeR_flag F_AGAL2_3 SIGF_AGAL2_3 FC PHIC FWT PHWT DELFWT PHDELWT FOM

 * Column Types :

 H H H I F Q F P F P F P W

 * Associated datasets :

 0 0 0 0 1 1 1 1 1 1 1 1 1

 * Cell Dimensions : (obsolete - use crystal cells)

   90.7270   90.7270  216.9360   90.0000   90.0000  120.0000 

 *  Resolution Range :

    0.00115    0.18902     (     29.424 -      2.300 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'P 32 2 1' (number     154)


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib

 ***  Calculation symmetry using space-group CalcSpaceGroup  154 ***

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib

 Map cell is set to:   90.73   90.73  216.94   90.00   90.00  120.00
  FREE column NOT assigned


 Coefficients used for Fourier calculation:-
 *******************************************


 Fourier synthesis: ( k1 * F1) exp( i PHI)

    F1   =  DELFWT
    PHI  =  PHDELWT                       



 Resolution limits:     29.42     2.30
 Scale & B for F1 :    1.00000  0.00000

 *  F used = Scale * exp(- B * (sin theta/lambda)**2);  ** Scale and B applied to F BEFORE squaring for Patterson  **


 *** No reflections excluded ***




 Number of symmetry and primitive operations =   6   6 Space-group for FFT = 154  True space-group = 154 List terms gt     0
 Sym reset
    1.00    0.00    0.00    0.00   0
    0.00    1.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
    0.00   -1.00    0.00    0.00   0
    1.00   -1.00    0.00    0.00   0
    0.00    0.00    1.00    0.67  16

 Sym reset
   -1.00    1.00    0.00    0.00   0
   -1.00    0.00    0.00    0.00   0
    0.00    0.00    1.00    0.33   8

 Sym reset
    0.00    1.00    0.00    0.00   0
    1.00    0.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
   -1.00    0.00    0.00    0.00   0
   -1.00    1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.67  16

 Sym reset
    1.00   -1.00    0.00    0.00   0
    0.00   -1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.33   8


 Axis order in map: fast=Y,  medium= X,  slow(section)= Z


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 ** The limits of the map have been set to those of
 the CCP4 asymmetric unit for spacegroup  154

    Min X   Max X   Min Y   Max Y   Min Z   Max Z
    0.000   1.000   0.000   1.000   0.000   0.167

 (expressed in fractional coordinates and with x,y,z
  referring to the unpermutated axes.)


 Permutation of axes: (program=input)  x= X,  y= Y,  z= Z


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


 Indices should be permuted by FFT to order  h   k   l



        3 sort keys, in columns    1   2   3



  ****  Largest F Value *** Reflection   1  0 -9        1873.99

                                         Mean F          106.64

    48823 records passed to sort

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: FFTHKLSCR   Filename: /tmp/eric/fft_IO4.02380 

    48823 records output

 OPENED INPUT MTZ FILE 
 Logical Name: FFTHKLSCR   Filename: /tmp/eric/fft_IO4.02380 

 Before permutation :
           Maximum indices hkl ...................   39   39   94
           Sampling intervals on xyz .............  120  120  270
           Map limits in grid points on xyz ......    0  119       0  119       0   45

 Binary map will be written to stream   1

 Data is assumed to be sorted
 After permutation :
           Maximum indices hkl ...................   39   39   94
           Sampling intervals on xyz .............  120  120  270
           Map limits in grid points on xyz ......    0  119       0  119       0   45


                              Fourier synthesis for space-group P3121/P3221


           Size of working array (words) ......................  990400
           Number of layers of h in each pass (P1) ............    1834
           Number of map sections in each pass (P2) ...........      68



  ****  Largest F Value *** Reflection   1  0 -9        1873.99

                                         Mean F          106.64

      48823 Structure factors used out of  48823 on file. 
 Last reflection read    34    0    9 "H" limits:    0   39

 Logical Name: MAPOUT   Filename: /Users/eric/CCP4_DATABASE/temp/PROJECT_49_12_tmp_map.tmp 

File name for output map file on unit   1 : /Users/eric/CCP4_DATABASE/temp/PROJECT_49_12_tmp_map.tmp
logical name MAPOUT


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib

 F000 =    0.000E+00          V =    1.546E+06

 Section axis is Z

 Binary output has Y running fastest, X next
  Section Z =   0 minimum rho =        -0.2483 at X =  77 Y =  54 maximum rho =         0.2480 at X = 112 Y =  30
  Section Z =   1 minimum rho =        -0.2535 at X =   2 Y = 102 maximum rho =         0.3382 at X =  99 Y =  47
  Section Z =   2 minimum rho =        -0.3001 at X =  60 Y =   6 maximum rho =         0.3734 at X = 101 Y =  34
  Section Z =   3 minimum rho =        -0.2365 at X =  60 Y =   6 maximum rho =         0.3575 at X = 100 Y =  29
  Section Z =   4 minimum rho =        -0.2490 at X =  97 Y =  54 maximum rho =         0.3214 at X =  15 Y =  69
  Section Z =   5 minimum rho =        -0.2512 at X = 115 Y =  62 maximum rho =         0.3850 at X =  43 Y =  68
  Section Z =   6 minimum rho =        -0.2745 at X = 115 Y =  63 maximum rho =         0.3888 at X = 102 Y =  13
  Section Z =   7 minimum rho =        -0.2491 at X =  58 Y = 105 maximum rho =         0.3666 at X =  66 Y =  12
  Section Z =   8 minimum rho =        -0.2888 at X =  80 Y =  40 maximum rho =         0.3328 at X =  77 Y =  46
  Section Z =   9 minimum rho =        -0.2670 at X =  79 Y =  40 maximum rho =         0.2978 at X =  73 Y =  15
  Section Z =  10 minimum rho =        -0.2739 at X =  40 Y = 100 maximum rho =         0.3054 at X =  51 Y =  87
  Section Z =  11 minimum rho =        -0.2323 at X =  71 Y =  22 maximum rho =         0.2927 at X =  51 Y =  87
  Section Z =  12 minimum rho =        -0.2502 at X = 101 Y =  78 maximum rho =         0.4432 at X =  21 Y =  94
  Section Z =  13 minimum rho =        -0.2658 at X = 101 Y =  77 maximum rho =         0.4990 at X =  21 Y =  94
  Section Z =  14 minimum rho =        -0.2334 at X =  84 Y =  36 maximum rho =         0.3108 at X = 106 Y =  55
  Section Z =  15 minimum rho =        -0.2398 at X =  90 Y =  41 maximum rho =         0.3266 at X =  67 Y =  53
  Section Z =  16 minimum rho =        -0.2607 at X =  90 Y =  42 maximum rho =         0.2901 at X =  66 Y =  52
  Section Z =  17 minimum rho =        -0.2791 at X =  85 Y =  43 maximum rho =         0.3563 at X =  20 Y =  92
  Section Z =  18 minimum rho =        -0.3147 at X =  75 Y =  15 maximum rho =         0.4550 at X =  20 Y =  92
  Section Z =  19 minimum rho =        -0.2458 at X =  75 Y =  15 maximum rho =         0.3072 at X =  58 Y =  26
  Section Z =  20 minimum rho =        -0.2647 at X =  41 Y =   6 maximum rho =         0.3072 at X =  16 Y =  80
  Section Z =  21 minimum rho =        -0.2826 at X = 116 Y =  70 maximum rho =         0.3877 at X =  16 Y =  99
  Section Z =  22 minimum rho =        -0.2793 at X =  50 Y =   9 maximum rho =         0.3154 at X =  16 Y =  99
  Section Z =  23 minimum rho =        -0.2808 at X =  50 Y =   8 maximum rho =         0.3490 at X =  42 Y =  79
  Section Z =  24 minimum rho =        -0.2259 at X =  45 Y =  10 maximum rho =         0.3207 at X =  22 Y = 114
  Section Z =  25 minimum rho =        -0.2642 at X =  45 Y =  11 maximum rho =         0.3423 at X =  21 Y = 117
  Section Z =  26 minimum rho =        -0.2148 at X =  89 Y =  88 maximum rho =         0.4603 at X =  54 Y =  58
  Section Z =  27 minimum rho =        -0.2325 at X =  74 Y =  60 maximum rho =         0.4907 at X =  60 Y =  26
  Section Z =  28 minimum rho =        -0.2359 at X =  78 Y =  69 maximum rho =         0.4751 at X =  25 Y =  76
  Section Z =  29 minimum rho =        -0.3347 at X =  66 Y =  49 maximum rho =         0.5507 at X =  25 Y =  73
  Section Z =  30 minimum rho =        -0.2233 at X =  66 Y =  49 maximum rho =         0.4592 at X =  26 Y =  74
  Section Z =  31 minimum rho =        -0.2376 at X =  68 Y =  66 maximum rho =         0.3545 at X =  32 Y =  56
  Section Z =  32 minimum rho =        -0.3212 at X =  67 Y =  66 maximum rho =         0.3832 at X =  31 Y =  55
  Section Z =  33 minimum rho =        -0.2653 at X =  88 Y =  58 maximum rho =         0.3974 at X =  72 Y =  14
  Section Z =  34 minimum rho =        -0.2284 at X =  43 Y =   5 maximum rho =         0.3234 at X =  98 Y =  40
  Section Z =  35 minimum rho =        -0.2288 at X =   7 Y =  95 maximum rho =         0.2510 at X =  30 Y = 110
  Section Z =  36 minimum rho =        -0.2380 at X = 119 Y = 103 maximum rho =         0.2548 at X =  93 Y =  29
  Section Z =  37 minimum rho =        -0.2737 at X = 105 Y = 103 maximum rho =         0.3247 at X =  46 Y =  74
  Section Z =  38 minimum rho =        -0.2901 at X =  15 Y =  94 maximum rho =         0.3263 at X =  20 Y =  71
  Section Z =  39 minimum rho =        -0.3171 at X =  14 Y =  94 maximum rho =         0.3677 at X =  34 Y =  41
  Section Z =  40 minimum rho =        -0.2876 at X =  14 Y =  94 maximum rho =         0.3451 at X =  55 Y =   7
  Section Z =  41 minimum rho =        -0.2157 at X = 110 Y =  65 maximum rho =         0.3909 at X =  80 Y =  63
  Section Z =  42 minimum rho =        -0.2406 at X =  19 Y =  78 maximum rho =         0.3253 at X = 104 Y =  93
  Section Z =  43 minimum rho =        -0.2819 at X =  28 Y =  51 maximum rho =         0.2636 at X = 104 Y =  93
  Section Z =  44 minimum rho =        -0.2828 at X =  28 Y =  51 maximum rho =         0.2805 at X = 119 Y =  93
  Section Z =  45 minimum rho =        -0.2165 at X =  39 Y =  31 maximum rho =         0.3456 at X =  22 Y =  86


 Overall maximum rho =          0.5507 on section Z =  29 at X =  25 Y =  73


 Overall minimum rho =         -0.3347 on section Z =  29 at X =  66 Y =  49

  Average density on this map is          0.00002313
 1FO-1FC

 Logical Name: MAPOUT   Filename: /Users/eric/CCP4_DATABASE/temp/PROJECT_49_12_tmp_map.tmp 

File name for input map file on unit   1 : /Users/eric/CCP4_DATABASE/temp/PROJECT_49_12_tmp_map.tmp
file size 2651104 ; logical name MAPOUT



           Number of columns, rows, sections ...............  120  120   46
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  119    0  119    0   45
           Grid sampling on x, y, z ........................  120  120  270
           Cell dimensions .................................  90.72700  90.72700 216.93600  90.00000  90.00000 120.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................    -0.33471
           Maximum density .................................     0.55066
           Mean density ....................................     0.00002
           Rms deviation from mean density .................     0.06481
           Space-group .....................................  154
           Number of titles ................................    1


     Labels:                            
  1FO-1FC


<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 FFT:  Normal termination
Times: User:       1.6s System:    0.1s Elapsed:     0:02  
</pre>
</html>
<!--SUMMARY_END-->
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 5.0: mapmask            version 5.0       : 16/06/04##
 ###############################################################
 User: eric  Run date:  8/ 7/2005 Run time: 18:19:29 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.

<!--SUMMARY_END--></FONT></B>
 Data line--- BORDER 5.0
 Comment line--- ## This script run with the command   ##########
 Comment line--- # mapmask MAPIN /Users/eric/CCP4_DATABASE/temp/PROJECT_49_12_tmp_map.tmp MAPOUT /Users/eric/CCP4_DATABASE/temp/PROJECT_49_13_tmp_map.tmp XYZIN /Users/eric/bindividual7_refmac1.pdb
 Comment line--- ################################################

 Logical Name: MAPIN   Filename: /Users/eric/CCP4_DATABASE/temp/PROJECT_49_12_tmp_map.tmp 

File name for input map file on unit   1 : /Users/eric/CCP4_DATABASE/temp/PROJECT_49_12_tmp_map.tmp
file size 2651104 ; logical name MAPIN



           Number of columns, rows, sections ...............  120  120   46
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  119    0  119    0   45
           Grid sampling on x, y, z ........................  120  120  270
           Cell dimensions .................................  90.72700  90.72700 216.93600  90.00000  90.00000 120.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................    -0.33471
           Maximum density .................................     0.55066
           Mean density ....................................     0.00002
           Rms deviation from mean density .................     0.06481
           Space-group .....................................  154
           Number of titles ................................    1


     Labels:                            
  1FO-1FC


 Unit cell volume: 1546448.0
 Orthogonalisation matrices:
   90.727 -45.364   0.000           0.011   0.006   0.000
    0.000  78.572   0.000           0.000   0.013   0.000
    0.000   0.000 216.936           0.000   0.000   0.005
 Real space metric tensor:      
    8231.4   8231.4  47061.2  -8231.4      0.0      0.0
 Reciprocal space metric tensor:
  0.000162 0.000162 0.000021 0.000162 0.000000 0.000000

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-5.0.2/lib/data/syminfo.lib


  Logical name: XYZIN  File name: /Users/eric/bindividual7_refmac1.pdb
  PDB file is being opened on unit 1 for INPUT.

  MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE


             RF                                  RO

    0.011   0.006  -0.000  -0.000       90.140 -45.070   0.000  -0.000
   -0.000   0.013  -0.000   0.000        0.000  78.064   0.000   0.000
    0.000  -0.000   0.005   0.000        0.000   0.000 216.266  -0.000
   -0.000   0.000  -0.000   1.000       -0.000   0.000  -0.000   1.000

 Number of atoms read:    6682

 INPUT  MASK EXTENT
         0 :  119         0 :  119         0 :   45
 OUTPUT MASK EXTENT
       -28 :  125        40 :  143        57 :  174


 MAP/MASK READ SUCCESSFUL



 EXTEND XTAL  mode
 Spacegroup symmetry and cell repeat will be used to expand
 the map.



 Logical Name: MAPOUT   Filename: /Users/eric/CCP4_DATABASE/temp/PROJECT_49_13_tmp_map.tmp 

File name for output map file on unit   1 : /Users/eric/CCP4_DATABASE/temp/PROJECT_49_13_tmp_map.tmp
logical name MAPOUT

    Cell ..........  90.72700  90.72700 216.93600  90.00000  90.00000 120.00000
    Space group ...154
    Number of columns, rows, sections ........  104  154  118
    Start and stop points on cols, rows, secs.   40: 143  -28: 125   57: 174
    Fast, medium, slow axes ..................    Y    X    Z
    Grid sampling on x, y, z .................  120  120  270
    Start and stop points on x, y, z .........  -28: 125   40: 143   57: 174

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 mapmask:   (mapmask) - normal termination 
Times: User:       0.5s System:    0.1s Elapsed:     0:01  
</pre>
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<!--SUMMARY_END-->

#CCP4I TERMINATION STATUS 1 
#CCP4I TERMINATION TIME 08 Jul 2005  18:19:30
#CCP4I TERMINATION OUTPUT_FILES  /Users/eric/AGAL2_3.refmac PROJECT /Users/eric/PROJECT_49_FWT.map PROJECT /Users/eric/PROJECT_49_DELFWT.map PROJECT
#CCP4I MESSAGE Task completed successfully