TRUNCATE
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### CCP4 5.99: TRUNCATE version 5.99 : 13/05/05##
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User: briggs Run date: 21/ 6/2005 Run time: 15:53:13
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.
TRUNCATE INTENSITIES TO AMPLITUDES
==================================
Contents
Command Input
TITLE
TRUNCATE
NRESIDUE
LABOUT
ANOMALOUS
CELL
CONTENTS
HEADER
FALLOFF
HISTORY
LABIN
PLOT
RANGES
RESOLUTION
RSCALE
SCALE
SYMMETRY
VPAT
Data line--- labin F=FNAT SIGF=SIGFNAT
Data line--- end
No CONTENTS or NRESIDUE Key_Word given with WILSON
Number of residues will be estimated from volume assuming 50% solvent.
Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /home/briggs/CCP4_REMOTE/ccp4/examples/rnase/rnase25.mtz
* Title:
Scaleit tests.......
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 4
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 RNASE
RNASE
NATIVE
64.8970 78.3230 38.7920 90.0000 90.0000 90.0000
1.54200
2 RNASE
RNASE3
DERIV_HG
64.9000 78.3200 38.7900 90.0000 90.0000 90.0000
1.54200
3 RNASE
RNASE4
DERIV_PT
64.8500 78.5600 39.5100 90.0000 90.0000 90.0000
1.54200
4 RNASE
RNASE5
DERIV_I
65.0000 78.6600 38.8100 90.0000 90.0000 90.0000
1.54200
* Number of Columns = 18
* Number of Reflections = 7262
* Missing value set to NaN in input mtz file
* Column Labels :
H K L FNAT SIGFNAT FreeR_flag FHG2 SDFHG2 FHG2DEL SDFHG2DEL FPTNCD25 SIGFPTNCD25 DELFPTNCD25 SIGDELFPTNCD25 FIOD25 SIGFIOD25 DELFIOD25 SIGDELFIOD25
* Column Types :
H H H F Q I F Q D Q F Q D Q F Q D Q
* Associated datasets :
0 0 0 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
64.8970 78.3230 38.7920 90.0000 90.0000 90.0000
* Resolution Range :
0.00040 0.16000 ( 50.125 - 2.500 A )
* Sort Order :
1 2 3 0 0
* Space group = 'P 21 21 21' (number 19)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib
Reciprocal space symmetry:
Space group: "P 21 21 21" Point group: "PG222" Laue group: "mmm"
Reference asymmetric unit: "h>=0 and k>=0 and l>=0"
(change of basis may be applied)
Spacegroup 19 "P 21 21 21"
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,-k,+l 5 +h,-k,-l 7 -h,+k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,+k,-l 6 -h,+k,+l 8 +h,-k,+l
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/syminfo.lib
Cell Dimensions: 64.90 78.32 38.79 90.00 90.00 90.00
Output MTZ File
No output MTZ file written.
Harvest: NO ProjectName given - no deposit file created
Width of bin : 0.0027
Number of bins : 60
Limits on H,K,L.. 0 to 25 0 to 31 0 to 15
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0027
Number of bins: 59
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0028
Number of bins: 58
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0028
Number of bins: 57
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0029
Number of bins: 56
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0029
Number of bins: 55
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0030
Number of bins: 54
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0030
Number of bins: 53
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0031
Number of bins: 52
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0031
Number of bins: 51
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0032
Number of bins: 50
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0033
Number of bins: 49
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0033
Number of bins: 48
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0034
Number of bins: 47
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0035
Number of bins: 46
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0035
Number of bins: 45
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0036
Number of bins: 44
Resolution limits in As = 50.13 2.50
as 4sinsq/lsq = 0.00040 0.16000
Resolution limits used for scaling in As = 4.00 2.50
as 4sinsq/lsq = 0.06250 0.16000
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /home/briggs/CCP4_REMOTE/ccp4/lib/data/atomsf.lib
Volume, Solvent Content etc
**** Volume solvent content etc ***
**** NOTE: Following figures ASSUME 50% solvent
No Contents information given in input ****
Asymmetric Unit Contents Scattering Factor Constants
Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC)
C 780 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 211 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 234 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 1248 1 0.493 10.511 0.323 26.126 0.140 3.142 0.041 57.800 0.003
Volume per atom = 10.0 A**3
total number of atoms in unit cell = 9892
unit cell volume = 197176.9
F000 = 37108.0
fraction of unit cell occupied by atoms = 0.502 =====
starting resolution = 50.13
finishing resolution = 2.50
resolution increment for plotting = 0.00
Scale from Wilson Plot
******* Wilson Plots *******
Nref is the number of observed reflections in a
hemisphere of reciprocal space.
N_unq is an estimate of the number of possible reflections
in an assymmetric unit of reciprocal space
( Nref should be approximately equal to Nsymp*N_unq)
Mn(ff) is the expected value of f**2
Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and
the corresponding resolution limit.
Mn(fobssq) is the average value of Fobs**2
If the reflections which were not measured were all weak, then Mn(Fobs**2)
is better estimated using all possible reflections N_unq
(Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED
ln(Mn((Fo**2)1))/Mn(ff) uses the average derived from Nref,
ln(Mn((Fo**2)2))/Mn(ff) uses the average derived from N_unq.
A total of 7228 reflections were included in the Wilson plot
1
1 |
| * *
-91+ *
| * *
|
| *
-92+ * * * *
| *
| * *
|
-93+ *
| * *
| * *
-94+
|
|
| * *
-95+
|
|
| * *
-96+
l |
o |
g | *
( -97+
F | *
P | * * *
s | * * * *
q -98+
/ |
M |
n | *
( -99+
f |
f |
) |
) -100+ *
| *
| *
|
* -101+ *
1 | *
0 |
* |
* -102+
1 | *
| *
| * *
-103+ *
| *
| *
|
-104+
+--+-------------+-------------+-------------+-------------+-------------+-------------+-------------+-------------+-----
0 2 4 6 8 10 12 14 16
4*sinsq/lamdbasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 18 - 44
Resolution range: 3.9575 2.5138
LSQ Line Gradient = -27.643669
Uncertainty in Gradient = 0.1631E+01
X Intercept = -0.8258E+01
Uncertainty in Intercept = 0.9347E-01
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 27.644 SCALE =3858.49976
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 27.6:
$GRAPHS: Wilson plot -Suggested Bfactor 27.6:A:5,8,10:
$$
Range
N_obs(P1)
N_possible(P1)
Mn(ff_allatoms)
1/resol^2
Resolution
Mn(Fsquared/n_obs)
ln(Mn(Fsquared/n_obs)/Mn(ff)
Mn(Fsquared/n_poss)
ln(Mn(Fsquared/n_poss)/Mn(ff) $$
i nref N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs)
ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss)
lnMn(FF/n_poss)/Mn(ff)
$$
1 150 150 214334. 0.0024 20.36 24 -9.11679 24 -9.11679
2 226 226 209588. 0.0059 12.97 24 -9.08265 24 -9.08265
3 266 266 203729. 0.0096 10.23 23 -9.08373 23 -9.08373
4 320 320 198998. 0.0131 8.73 12 -9.73353 12 -9.73353
5 340 340 194205. 0.0168 7.71 11 -9.76358 11 -9.76358
6 364 364 189225. 0.0203 7.02 11 -9.75305 11 -9.75305
7 422 422 184644. 0.0240 6.45 11 -9.74007 11 -9.74007
8 416 416 180720. 0.0275 6.03 13 -9.56572 13 -9.56572
9 458 458 175805. 0.0312 5.66 10 -9.77402 10 -9.77402
10 494 494 172038. 0.0349 5.35 13 -9.47351 13 -9.47351
11 480 480 168041. 0.0385 5.10 15 -9.35159 15 -9.35159
12 524 524 163961. 0.0422 4.87 17 -9.17809 17 -9.17809
13 526 526 160749. 0.0457 4.68 16 -9.21334 16 -9.21334
14 556 564 157090. 0.0492 4.51 17 -9.13120 17 -9.14548
15 554 578 153479. 0.0530 4.34 15 -9.21464 15 -9.25705
16 580 608 150299. 0.0567 4.20 16 -9.13521 15 -9.18236
17 586 606 146753. 0.0603 4.07 13 -9.33398 13 -9.36755
18 580 594 143910. 0.0639 3.96 14 -9.23850 14 -9.26235
19 638 650 141102. 0.0674 3.85 13 -9.26457 13 -9.28321
20 700 708 137785. 0.0712 3.75 14 -9.20697 14 -9.21834
21 596 596 135211. 0.0747 3.66 12 -9.33913 12 -9.33913
22 708 712 132648. 0.0783 3.57 11 -9.37278 11 -9.37842
23 732 736 129554. 0.0821 3.49 13 -9.19828 13 -9.20373
24 688 692 127240. 0.0857 3.42 12 -9.27368 12 -9.27948
25 772 772 124752. 0.0893 3.35 11 -9.32038 11 -9.32038
26 674 674 122144. 0.0930 3.28 8 -9.66582 8 -9.66582
27 812 812 120036. 0.0966 3.22 8 -9.55848 8 -9.55848
28 748 748 117631. 0.1002 3.16 9 -9.47099 9 -9.47099
29 808 812 115447. 0.1038 3.10 7 -9.71915 7 -9.72409
30 772 772 113473. 0.1075 3.05 7 -9.76577 7 -9.76577
31 770 770 111139. 0.1111 3.00 6 -9.76524 6 -9.76524
32 874 874 109254. 0.1147 2.95 5 -10.00409 5 -10.00409
33 840 840 107333. 0.1184 2.91 5 -9.88620 5 -9.88620
34 824 824 105307. 0.1219 2.86 4 -10.06211 4 -10.06211
35 780 780 103570. 0.1255 2.82 4 -10.11151 4 -10.11151
36 928 928 101791. 0.1291 2.78 4 -10.02716 4 -10.02716
37 884 884 99926. 0.1328 2.74 3 -10.32174 3 -10.32174
38 898 898 98284. 0.1365 2.71 3 -10.28459 3 -10.28459
39 860 860 96632. 0.1400 2.67 3 -10.25079 3 -10.25079
40 944 944 95018. 0.1436 2.64 4 -10.12167 4 -10.12167
41 882 882 93459. 0.1474 2.60 3 -10.30273 3 -10.30273
42 964 964 91879. 0.1509 2.57 3 -10.35827 3 -10.35827
43 940 944 90434. 0.1545 2.54 3 -10.23364 3 -10.23788
44 968 968 89034. 0.1582 2.51 3 -10.28419 3 -10.28419
$$
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00040 0.00403 15.76 22.1 0.6 40 40
2 0.00403 0.00765 11.43 23.6 0.5 57 57
3 0.00765 0.01128 9.42 22.6 0.6 68 68
4 0.01128 0.01491 8.19 11.8 0.4 80 80
5 0.01491 0.01854 7.35 11.0 0.4 86 86
6 0.01854 0.02216 6.72 11.0 0.3 91 91
7 0.02216 0.02579 6.23 10.7 0.3 107 107
8 0.02579 0.02942 5.83 12.7 0.4 104 104
9 0.02942 0.03304 5.50 10.0 0.3 115 115
10 0.03304 0.03667 5.22 13.2 0.4 124 124
11 0.03667 0.04030 4.98 14.6 0.4 120 120
12 0.04030 0.04393 4.77 16.8 0.6 132 132
13 0.04393 0.04755 4.59 16.0 0.5 132 132
14 0.04755 0.05118 4.42 17.0 0.5 139 141
15 0.05118 0.05481 4.27 15.2 0.5 139 145
16 0.05481 0.05844 4.14 16.2 0.5 145 152
17 0.05844 0.06206 4.01 12.9 0.4 147 152
18 0.06206 0.06569 3.90 14.0 0.4 145 149
19 0.06569 0.06932 3.80 13.3 0.4 160 163
20 0.06932 0.07295 3.70 13.8 0.4 175 177
21 0.07295 0.07657 3.61 11.9 0.3 149 149
22 0.07657 0.08020 3.53 11.2 0.3 178 179
23 0.08020 0.08383 3.45 13.1 0.4 183 184
24 0.08383 0.08746 3.38 11.9 0.3 172 173
25 0.08746 0.09108 3.31 11.2 0.3 193 193
26 0.09108 0.09471 3.25 7.7 0.2 169 169
27 0.09471 0.09834 3.19 8.4 0.2 204 204
28 0.09834 0.10197 3.13 9.1 0.3 187 187
29 0.10197 0.10559 3.08 6.9 0.2 202 203
30 0.10559 0.10922 3.03 6.5 0.2 193 193
31 0.10922 0.11285 2.98 6.4 0.2 193 193
32 0.11285 0.11648 2.93 4.9 0.2 219 219
33 0.11648 0.12010 2.89 5.5 0.2 210 210
34 0.12010 0.12373 2.84 4.5 0.1 206 206
35 0.12373 0.12736 2.80 4.2 0.1 195 195
36 0.12736 0.13098 2.76 4.5 0.1 233 233
37 0.13098 0.13461 2.73 3.3 0.1 221 221
38 0.13461 0.13824 2.69 3.3 0.1 225 225
39 0.13824 0.14187 2.65 3.4 0.1 215 215
40 0.14187 0.14549 2.62 3.8 0.1 236 236
41 0.14549 0.14912 2.59 3.1 0.1 221 221
42 0.14912 0.15275 2.56 2.9 0.1 241 241
43 0.15275 0.15638 2.53 3.3 0.1 235 236
44 0.15638 0.16000 2.50 3.0 0.1 242 242
Analysis of mean intensity by parity for reflection classes
For each class, Mn(I/sig(I)) is given for even and odd parity with respect to the condition,
eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n & k+l=2n or not
Range Min_S Dmax Nref 1 2 3 4 5 6 7 8
h k l h+k h+l k+l h+k+l h+k,h+l,k+l
1 0.00040 15.76 40 29.6 20.7 21.9 30.6 25.5 25.7 27.6 23.4 25.1 26.2 26.2 24.9 23.3 28.8 27.5 24.8
2 0.00403 11.43 57 36.8 35.8 32.8 40.6 37.3 35.3 37.1 35.5 36.2 36.5 35.9 36.8 37.1 35.5 36.6 36.3
3 0.00765 9.42 68 36.0 33.7 36.0 34.0 32.3 37.9 34.6 35.3 36.1 33.8 35.8 34.0 33.0 36.9 36.5 34.4
4 0.01128 8.19 80 32.9 35.4 33.4 35.0 32.5 36.5 33.5 34.8 34.6 33.5 33.8 34.5 35.9 32.2 33.7 34.3
5 0.01491 7.35 86 27.5 35.2 31.4 30.2 30.6 31.2 29.8 32.0 29.6 32.0 29.6 32.0 29.8 31.9 27.1 32.0
6 0.01854 6.72 91 34.9 34.5 33.0 36.3 33.3 36.2 34.6 34.9 34.6 34.8 34.8 34.5 33.6 35.8 34.6 34.7
7 0.02216 6.23 107 32.0 37.0 34.8 34.1 32.2 37.0 33.8 35.1 33.5 35.5 34.2 34.8 34.8 34.2 32.3 35.1
8 0.02579 5.83 104 34.4 34.0 35.1 33.2 33.8 34.8 36.1 32.6 34.4 34.0 33.1 35.4 33.0 35.5 35.0 33.9
9 0.02942 5.50 115 32.9 35.5 32.0 36.8 32.9 36.4 33.5 35.3 33.6 34.9 32.2 36.1 34.7 34.0 30.5 35.4
10 0.03304 5.22 124 32.0 35.4 31.5 36.1 32.1 34.9 33.6 33.6 31.9 35.5 33.1 34.2 31.5 36.0 31.4 34.4
11 0.03667 4.98 120 35.1 36.8 34.8 36.9 34.4 37.6 36.0 35.8 35.1 36.8 36.4 35.4 36.4 35.5 35.7 36.0
12 0.04030 4.77 132 33.0 31.9 29.9 35.5 29.0 36.1 32.2 32.7 32.0 32.8 31.6 33.3 32.5 32.4 30.8 32.9
13 0.04393 4.59 132 32.5 36.0 34.1 34.4 32.5 36.6 33.2 35.2 34.5 33.9 34.6 33.9 34.5 34.0 33.9 34.4
14 0.04755 4.42 139 34.8 35.3 35.5 34.5 33.5 36.9 34.3 35.8 35.9 34.0 35.8 34.2 36.1 33.9 36.0 34.6
15 0.05118 4.27 139 33.4 36.1 36.5 33.0 32.8 36.8 35.6 34.2 33.5 36.2 36.3 33.2 35.3 34.4 35.7 34.6
16 0.05481 4.14 145 35.1 36.8 35.8 36.0 35.3 36.5 35.3 36.7 36.4 35.4 35.6 36.1 36.0 35.7 35.5 36.0
17 0.05844 4.01 147 35.1 35.2 35.6 34.8 33.2 37.2 34.2 35.9 35.9 34.3 35.5 34.8 34.4 36.0 35.5 35.1
18 0.06206 3.90 145 35.4 36.7 34.9 37.2 34.8 37.2 36.8 35.2 37.1 35.0 35.3 36.7 37.0 35.2 37.1 35.7
19 0.06569 3.80 160 33.0 35.9 32.9 35.9 32.1 36.9 33.7 34.9 34.7 33.9 34.0 34.6 34.3 34.2 33.8 34.4
20 0.06932 3.70 175 34.8 32.6 33.2 34.0 33.5 33.8 34.4 32.8 34.1 33.0 35.1 32.4 33.6 33.6 36.6 32.7
21 0.07295 3.61 149 34.1 38.3 38.1 34.5 34.6 37.9 35.2 37.1 35.6 36.9 35.3 37.2 37.0 35.4 34.0 37.1
22 0.07657 3.53 178 33.3 34.8 32.5 35.5 33.4 34.6 34.6 33.3 34.3 33.7 33.1 34.8 34.9 33.0 34.0 33.9
23 0.08020 3.45 183 33.4 35.8 33.7 35.5 34.2 35.0 34.3 34.9 34.7 34.5 35.5 33.7 35.0 34.2 35.3 34.3
24 0.08383 3.38 172 34.8 34.9 33.7 36.1 34.1 35.6 35.1 34.7 35.8 33.9 34.0 35.7 35.5 34.2 35.2 34.8
25 0.08746 3.31 193 35.2 33.5 34.1 34.8 32.8 36.1 32.8 36.1 34.2 34.7 33.9 34.9 34.2 34.7 32.1 35.2
26 0.09108 3.25 169 33.2 35.0 33.4 35.0 32.5 35.5 35.2 33.1 34.4 33.9 34.9 33.4 33.7 34.6 36.1 33.5
27 0.09471 3.19 204 32.3 35.2 32.8 34.6 32.7 35.0 32.9 34.2 32.2 35.0 33.7 33.6 34.7 32.6 31.2 34.3
28 0.09834 3.13 187 31.2 34.3 31.2 34.5 30.9 34.7 31.7 34.0 32.0 33.3 32.5 33.0 32.7 32.7 30.7 33.4
29 0.10197 3.08 202 33.9 30.8 31.8 33.2 31.9 33.2 31.1 33.9 31.7 33.4 31.6 33.3 32.4 32.5 29.7 33.6
30 0.10559 3.03 193 32.2 34.7 33.8 33.3 33.8 33.2 33.9 33.2 33.6 33.4 32.3 34.9 34.2 32.9 32.7 33.8
31 0.10922 2.98 193 31.8 33.3 31.3 34.1 32.8 32.3 31.7 33.5 32.0 33.1 32.0 33.1 33.3 31.8 30.5 33.2
32 0.11285 2.93 219 28.8 32.1 30.2 30.6 31.0 29.8 29.9 30.9 30.6 30.2 31.4 29.3 31.0 29.6 31.2 30.1
33 0.11648 2.89 210 28.6 30.2 29.4 29.3 29.2 29.4 26.6 32.0 30.2 28.4 29.4 29.3 29.1 29.5 27.6 29.9
34 0.12010 2.84 206 30.6 30.2 31.2 29.6 31.1 29.7 31.8 29.1 30.8 30.0 31.4 29.3 31.3 29.5 32.8 29.4
35 0.12373 2.80 195 30.6 30.7 29.6 31.6 29.6 31.6 30.2 31.0 31.0 30.2 31.7 29.6 30.2 31.0 31.8 30.3
36 0.12736 2.76 233 30.5 30.6 29.7 31.6 28.8 32.7 31.1 30.1 30.1 31.0 30.9 30.3 30.7 30.5 30.9 30.5
37 0.13098 2.73 221 27.8 28.9 28.5 28.1 25.6 31.0 27.7 29.0 27.8 28.8 27.2 29.4 29.0 27.8 26.0 29.1
38 0.13461 2.69 225 25.2 27.7 25.5 27.4 26.5 26.3 26.5 26.3 25.4 27.4 27.0 25.8 27.0 25.8 26.1 26.5
39 0.13824 2.65 215 26.3 28.4 26.3 28.3 25.4 29.6 26.9 27.8 27.7 27.1 27.7 27.1 27.9 26.8 27.5 27.3
40 0.14187 2.62 236 25.5 30.1 27.7 27.5 27.2 28.1 28.4 26.7 27.3 27.9 28.0 27.2 28.9 26.3 28.5 27.3
41 0.14549 2.59 221 28.6 26.2 25.4 29.8 27.2 27.6 27.3 27.5 27.0 27.8 27.0 27.8 27.3 27.6 26.4 27.7
42 0.14912 2.56 241 24.9 25.0 23.9 26.2 25.4 24.5 25.8 24.3 25.0 24.9 25.7 24.2 25.5 24.4 26.6 24.5
43 0.15275 2.53 235 28.6 26.4 27.4 27.6 29.0 26.2 26.6 28.5 27.7 27.3 27.7 27.3 28.2 26.7 26.9 27.7
44 0.15638 2.50 242 24.3 25.1 24.7 24.7 25.1 24.3 23.4 26.0 25.7 23.8 24.0 25.5 25.1 24.4 23.6 25.1
Totals: 7228 31.1 32.2 31.1 32.3 30.9 32.5 31.4 31.9 31.6 31.7 31.6 31.7 31.9 31.4 31.3 31.8
Explicit scale given
Amplitudes will be scaled by 100.000 from sqrt(I)
Header Information to Output MTZ File
No output MTZ file written.
Number of reflections input = 7262
Number of terms output = 0
Number of terms rejected = 0
( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )
Distributions of Observed Intensity
Distributions of Observed Intensity Magnitudes
----------------------------------------------
Tables below give percentage of terms for which I.le.Z
where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lamda)**2)
Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4))
Z values in tables :
0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
Acentric Moments of Intensity
ACENTRIC MOMENTS OF INTENSITY
------------------------------
THEORETICAL Distribution
Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3)
9.5 18.1 25.9 33.0 39.3 45.1 50.3 55.1 59.3 63.2 2.00 6.00 24.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
Totals of Observed Distributions (averages) :
5947 9.6 17.4 25.4 32.2 38.5 44.4 49.9 54.6 59.0 62.9 1.97 5.75 22.17 0.00 0.00
Centric Moments of Intensity
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z)
-----------------------------
THEORETICAL Distribution
Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3)
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
Totals of Observed Distributions (averages) :
1281 23.9 34.6 41.7 47.5 52.5 57.5 60.2 63.3 66.9 69.3 2.84 12.97 77.26 0.01 0.01
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 7228 8.83 0.27 33.09 31.67 247.81 4.20 59.03 63.84
Anisotropic Analysis: FALLOFF
ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
--------------------------------------------------------------------------
Direction 1 is perpendicular to b* and Direction 3
Direction 2 is along b*
Direction 3 is perpendicular to a* and b*
Average F (d1 d2 d3) + overall average: 265.36 231.68 246.36 248.27
number A-AX reflections less than 30.0 degrees from dir1 8272
number B-AX reflections less than 30.0 degrees from dir2 8288
number C-AX reflections less than 30.0 degrees from dir3 7864
number overall reflections 57824
TRUNCATE: Normal termination
Times: User: 0.5s System: 0.0s Elapsed: 0:15