The following warnings were issued:
|
The following tables were found in the logfile: Wilson Plot - Suggested Bfactor 20.2 Acentric Moments of E for k = 1,3,4,6,8 Centric Moments of E for k = 1,3,4,6,8 Cumulative intensity distribution Amplitude analysis against resolution Anisotropy analysis (FALLOFF). Test run of truncate on ccp4t _ analysis |
Wilson Plot - Suggested Bfactor 20.2 Acentric Moments of E for k = 1,3,4,6,8 Centric Moments of E for k = 1,3,4,6,8 Cumulative intensity distribution Amplitude analysis against resolution Anisotropy analysis (FALLOFF). Test run of truncate on ccp4t _ analysis |
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############################################################### ############################################################### ############################################################### ### CCP4 6.0: TRUNCATE version 6.0 : 14/06/06## ############################################################### User: pjx Run date: 20/12/2007 Run time: 13:57:47 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
Input MTZ File
Output File
Volume, Solvent Content etc
Scale from Wilson Plot
Analysis of Mean Intenity
Header Information to Output MTZ File
Distribution of Observed Intensity
Acentric Moments of Intensity
Centric Moments of intensity
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
Anisotropic Analysis: FALLOFF
Command Input
TITLE
TRUNCATE
NRESIDUE
LABOUT
ANOMALOUS
CELL
CONTENTS
HEADER
FALLOFF
HISTORY
LABIN
PLOT
RANGES
RESOLUTION
RSCALE
SCALE
SYMMETRY
VPAT
Data line--- title Test run of truncate on ccp4t _ analysis of rnase data Data line--- truncate YES Data line--- anomalous NO Data line--- nresidue 192 Data line--- plot OFF Data line--- header BRIEF BATCH Data line--- labin F=FNAT SIGF=SIGFNAT Data line--- falloff yes cone 30.0 PLTX Data line--- RSIZE 80 Data line--- end
Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /home/pjx/CCP4_REMOTE/ccp4/examples/rnase/rnase18.mtz
* Title:
Sfs from refined RNA_SANAT 8-7-90........
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 3
* 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
0.00000
2 RNASE3GMP
RNASE3GMP
COMPLEX
64.8970 78.3230 38.7920 90.0000 90.0000 90.0000
0.00000
3 RNASE2GMP
RNASE2GMP
COMPLEX
64.8970 78.3230 38.7920 90.0000 90.0000 90.0000
0.00000
* Number of Columns = 10
* Number of Reflections = 17991
* Missing value set to NaN in input mtz file
* Column Labels :
H K L FNAT SIGFNAT FreeR_flag FGMP18 SIGFGMP18 FRNASA2GMP SIGFRNASA2GMP
* Column Types :
H H H F Q I F Q F Q
* Associated datasets :
0 0 0 1 1 1 2 2 3 3
* 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 0.29762 ( 50.000 - 1.833 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/pjx/CCP4_CVS/ccp4-6.0.2/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
Cell Dimensions: 64.90 78.32 38.79 90.00 90.00 90.00
$TEXT:Warning: $$ comment $$ WARNING: **** TRUNCATE analysis done using ASSIGNED amplitude **** $$
Output MTZ File
No output MTZ file written.
Harvest: NO ProjectName given - no deposit file created
Width of bin : 0.0050
Number of bins : 60
Limits on H,K,L.. 0 to 35 0 to 42 0 to 21
Resolution limits in As = 50.00 1.83
as 4sinsq/lsq = 0.00040 0.29762
Resolution limits used for scaling in As = 4.00 1.83
as 4sinsq/lsq = 0.06250 0.29762
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /home/pjx/CCP4_CVS/ccp4-6.0.2/lib/data/atomsf.lib
Volume, Solvent Content etc
**** Volume solvent content etc ***
Asymmetric Unit Contents Scattering Factor Constants
Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC)
C 960 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 259 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 288 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 1536 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 = 12172
unit cell volume = 197176.9
F000 = 45652.0
fraction of unit cell occupied by atoms = 0.617 =====
starting resolution = 50.00
finishing resolution = 1.83
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 asymmetric 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 17455 reflections were included in the Wilson plot
1
1 |
| * *
| * *
| * * *
| * * * * *
|
-100+ *
| * *
| * *
| *
| *
| * *
| * *
-105+ **
|
| *
| *
| * * *
| * * *
|
-110+
| * * * *
l | * *
o | * * * * *
g | * *
( | *
F | *
P | * * *
s -115+ *
q | *
/ |
M | *
n | *
( | *
f | *
f -120+ *
) |
) |
|
|
|
* |
1 -125+
0 | *
* |
* |
1 |
|
|
-130+
|
| *
|
|
+---+-----------------+------------------+------------------+------------------+-----------------+------------------+----
0 5 10 15 20 25 30
4*sinsq/lambdasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 14 - 60
Resolution range: 3.8534 1.8427
LSQ Line Gradient = -20.198019
Uncertainty in Gradient = 0.9363E+00
X Intercept = -0.9175E+01
Uncertainty in Intercept = 0.9048E-01
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 20.198 SCALE =9656.88574
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 20.2:
$GRAPHS: Wilson plot -Suggested Bfactor 20.2: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) $$
i nref N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs)
ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss)
lnMn(FF/n_poss)/Mn(ff)
$$
1 226 226 262988. 0.0032 17.74 17 -9.65569 17 -9.65569
2 332 332 254043. 0.0079 11.25 16 -9.64862 16 -9.64862
3 434 434 245322. 0.0128 8.84 8 -10.28382 8 -10.28382
4 490 490 236984. 0.0179 7.48 8 -10.33770 8 -10.33770
5 538 538 228933. 0.0229 6.62 7 -10.40212 7 -10.40212
6 584 584 221658. 0.0277 6.01 9 -10.16146 9 -10.16146
7 632 632 214704. 0.0327 5.53 8 -10.18858 8 -10.18858
8 644 644 208196. 0.0375 5.17 10 -9.97422 10 -9.97422
9 736 736 201577. 0.0425 4.85 11 -9.83242 11 -9.83242
10 774 774 195515. 0.0475 4.59 12 -9.69533 12 -9.69533
11 722 754 189689. 0.0526 4.36 11 -9.78587 10 -9.82924
12 796 836 183926. 0.0575 4.17 11 -9.73425 10 -9.78328
13 818 834 178595. 0.0624 4.00 9 -9.86839 9 -9.88777
14 834 852 173543. 0.0673 3.85 10 -9.80566 9 -9.82702
15 920 928 168586. 0.0722 3.72 9 -9.84979 9 -9.85845
16 912 916 163910. 0.0773 3.60 8 -9.87523 8 -9.87960
17 948 952 159559. 0.0821 3.49 9 -9.78251 9 -9.78673
18 1004 1008 155281. 0.0871 3.39 8 -9.86057 8 -9.86454
19 978 978 151098. 0.0921 3.30 6 -10.08922 6 -10.08922
20 1064 1064 147220. 0.0970 3.21 6 -10.08327 6 -10.08327
21 1056 1056 143448. 0.1020 3.13 6 -10.10141 6 -10.10141
22 1064 1068 139803. 0.1069 3.06 5 -10.31969 5 -10.32345
23 1106 1106 136368. 0.1119 2.99 4 -10.41544 4 -10.41544
24 1138 1138 132892. 0.1168 2.93 4 -10.47458 4 -10.47458
25 1152 1152 129770. 0.1216 2.87 4 -10.50339 4 -10.50339
26 1158 1158 126709. 0.1268 2.81 3 -10.61070 3 -10.61070
27 1202 1202 123640. 0.1316 2.76 3 -10.74991 3 -10.74991
28 1254 1254 120844. 0.1367 2.70 2 -10.83911 2 -10.83911
29 1240 1240 118048. 0.1416 2.66 3 -10.66053 3 -10.66053
30 1162 1162 115392. 0.1466 2.61 2 -10.78151 2 -10.78151
31 1364 1364 112818. 0.1515 2.57 2 -10.85355 2 -10.85355
32 1240 1244 110361. 0.1565 2.53 2 -10.75379 2 -10.75701
33 1362 1362 107946. 0.1614 2.49 2 -10.85724 2 -10.85724
34 1298 1298 105612. 0.1664 2.45 2 -11.01235 2 -11.01235
35 1394 1394 103372. 0.1715 2.41 2 -11.10610 2 -11.10610
36 1320 1320 101245. 0.1763 2.38 2 -11.01684 2 -11.01684
37 1412 1412 99170. 0.1812 2.35 2 -11.07275 2 -11.07275
38 1304 1304 97183. 0.1860 2.32 1 -11.14695 1 -11.14695
39 1516 1516 95225. 0.1911 2.29 1 -11.06914 1 -11.06914
40 1432 1436 93355. 0.1961 2.26 1 -11.15189 1 -11.15468
41 1488 1492 91522. 0.2011 2.23 1 -11.11574 1 -11.11842
42 1472 1472 89746. 0.2060 2.20 1 -11.19579 1 -11.19579
43 1398 1398 88051. 0.2110 2.18 1 -11.15261 1 -11.15261
44 1576 1600 86414. 0.2159 2.15 1 -11.17197 1 -11.18708
45 1456 1468 84827. 0.2209 2.13 1 -11.25499 1 -11.26320
46 1516 1524 83288. 0.2257 2.11 1 -11.27010 1 -11.27537
47 1568 1592 81768. 0.2307 2.08 1 -11.39694 1 -11.41213
48 1510 1526 80312. 0.2357 2.06 1 -11.48008 1 -11.49062
49 1568 1580 78905. 0.2406 2.04 1 -11.34249 1 -11.35011
50 1650 1670 77538. 0.2455 2.02 1 -11.43588 1 -11.44793
51 1616 1648 76182. 0.2506 2.00 1 -11.48338 1 -11.50299
52 1584 1596 74904. 0.2556 1.98 1 -11.49310 1 -11.50065
53 1594 1598 73651. 0.2605 1.96 1 -11.58430 1 -11.58681
54 1638 1678 72427. 0.2655 1.94 1 -11.79089 1 -11.81502
55 1668 1704 71247. 0.2703 1.92 1 -11.75359 1 -11.77495
56 1660 1758 70089. 0.2755 1.91 1 -11.84927 0 -11.90663
57 1556 1680 68979. 0.2804 1.89 0 -11.98285 0 -12.05953
58 1492 1646 67886. 0.2852 1.87 0 -11.96675 0 -12.06499
59 1380 1696 66829. 0.2902 1.86 0 -12.56633 0 -12.77252
60 780 1844 65799. 0.2945 1.84 0 -13.12773 0 -13.98813
$$
For inline graphs use a Java browser
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00040 0.00535 13.67 16.1 0.4 59 59
2 0.00535 0.01031 9.85 16.2 0.4 84 84
3 0.01031 0.01526 8.09 8.3 0.3 110 110
4 0.01526 0.02021 7.03 7.6 0.2 123 123
5 0.02021 0.02517 6.30 6.9 0.2 136 136
6 0.02517 0.03012 5.76 8.6 0.3 146 146
7 0.03012 0.03508 5.34 8.0 0.3 159 159
8 0.03508 0.04003 5.00 9.7 0.3 161 161
9 0.04003 0.04498 4.71 10.8 0.4 185 185
10 0.04498 0.04994 4.48 12.0 0.4 194 194
11 0.04994 0.05489 4.27 10.6 0.3 181 189
12 0.05489 0.05984 4.09 10.9 0.3 199 209
13 0.05984 0.06480 3.93 9.2 0.3 205 209
14 0.06480 0.06975 3.79 9.5 0.3 209 214
15 0.06975 0.07470 3.66 8.9 0.3 230 232
16 0.07470 0.07966 3.54 8.4 0.3 229 230
17 0.07966 0.08461 3.44 9.0 0.3 237 238
18 0.08461 0.08956 3.34 8.1 0.2 251 252
19 0.08956 0.09452 3.25 6.3 0.2 245 245
20 0.09452 0.09947 3.17 6.1 0.2 267 267
21 0.09947 0.10443 3.09 5.9 0.2 264 264
22 0.10443 0.10938 3.02 4.6 0.1 266 267
23 0.10938 0.11433 2.96 4.1 0.1 277 277
24 0.11433 0.11929 2.90 3.7 0.1 285 285
25 0.11929 0.12424 2.84 3.6 0.1 288 288
26 0.12424 0.12919 2.78 3.1 0.1 290 290
27 0.12919 0.13415 2.73 2.6 0.1 301 301
28 0.13415 0.13910 2.68 2.4 0.1 314 314
29 0.13910 0.14405 2.63 2.8 0.1 310 310
30 0.14405 0.14901 2.59 2.4 0.1 291 291
31 0.14901 0.15396 2.55 2.2 0.1 341 341
32 0.15396 0.15892 2.51 2.4 0.1 310 311
33 0.15892 0.16387 2.47 2.1 0.1 341 341
34 0.16387 0.16882 2.43 1.7 0.1 325 325
35 0.16882 0.17378 2.40 1.6 0.1 349 349
36 0.17378 0.17873 2.37 1.7 0.1 330 330
37 0.17873 0.18368 2.33 1.5 0.1 353 353
38 0.18368 0.18864 2.30 1.4 0.1 327 327
39 0.18864 0.19359 2.27 1.5 0.1 379 379
40 0.19359 0.19854 2.24 1.3 0.1 358 359
41 0.19854 0.20350 2.22 1.4 0.1 372 373
42 0.20350 0.20845 2.19 1.2 0.1 368 368
43 0.20845 0.21340 2.16 1.3 0.1 350 350
44 0.21340 0.21836 2.14 1.2 0.1 395 401
45 0.21836 0.22331 2.12 1.1 0.1 364 367
46 0.22331 0.22827 2.09 1.1 0.1 379 381
47 0.22827 0.23322 2.07 0.9 0.1 392 398
48 0.23322 0.23817 2.05 0.8 0.1 378 382
49 0.23817 0.24313 2.03 0.9 0.1 392 395
50 0.24313 0.24808 2.01 0.8 0.1 413 418
51 0.24808 0.25303 1.99 0.8 0.1 404 412
52 0.25303 0.25799 1.97 0.8 0.1 396 399
53 0.25799 0.26294 1.95 0.7 0.1 399 400
54 0.26294 0.26789 1.93 0.5 0.1 410 420
55 0.26789 0.27285 1.91 0.6 0.1 417 426
56 0.27285 0.27780 1.90 0.5 0.1 415 440
57 0.27780 0.28276 1.88 0.4 0.1 389 420
58 0.28276 0.28771 1.86 0.4 0.1 373 412
59 0.28771 0.29266 1.85 0.2 0.1 345 424
60 0.29266 0.29762 1.83 0.1 0.1 195 461
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 13.67 59 33.2 25.1 24.8 35.3 30.2 29.1 31.6 27.6 29.8 29.8 29.4 30.2 28.4 31.3 31.2 29.2
2 0.00535 9.85 84 35.6 35.5 35.7 35.4 34.8 36.2 36.3 34.7 36.0 35.1 37.1 33.9 34.6 36.7 38.4 34.6
3 0.01031 8.09 110 33.5 34.8 33.1 35.3 31.7 37.6 32.8 35.4 33.4 34.9 32.8 35.6 34.0 34.2 30.9 35.3
4 0.01526 7.03 123 28.8 33.9 31.0 31.4 31.2 31.2 30.0 32.4 31.4 31.1 30.7 31.7 29.8 32.6 29.6 31.7
5 0.02021 6.30 136 34.0 37.2 35.1 36.1 33.2 38.1 34.9 36.2 34.4 36.6 35.6 35.5 36.5 34.6 33.8 36.1
6 0.02517 5.76 146 33.1 33.8 33.5 33.4 32.7 34.5 34.6 32.3 33.7 33.2 32.2 34.9 32.2 34.9 33.6 33.4
7 0.03012 5.34 159 32.4 36.6 32.1 36.6 32.7 36.2 34.1 34.6 33.4 35.2 33.0 35.6 33.9 34.7 31.9 35.1
8 0.03508 5.00 161 35.6 36.1 34.8 36.8 34.7 37.0 36.4 35.3 34.5 37.3 36.3 35.4 35.5 36.1 35.5 36.0
9 0.04003 4.71 185 33.1 32.9 31.1 35.1 29.9 36.4 31.8 34.2 33.0 33.0 32.2 33.8 32.8 33.2 31.0 33.6
10 0.04498 4.48 194 33.2 35.2 33.9 34.4 33.0 35.6 33.4 35.0 35.2 33.1 35.1 33.2 34.7 33.6 35.3 33.8
11 0.04994 4.27 181 33.9 36.5 36.6 33.7 33.2 37.5 36.1 34.4 33.4 37.0 36.4 34.0 36.1 34.4 35.5 35.1
12 0.05489 4.09 199 35.8 35.1 35.7 35.2 34.7 36.3 34.4 36.8 36.3 34.6 35.2 35.8 35.3 35.6 35.0 35.7
13 0.05984 3.93 205 34.6 36.6 35.0 36.2 33.7 37.4 36.7 34.5 36.4 34.8 35.4 35.8 35.9 35.3 37.4 35.0
14 0.06480 3.79 209 32.7 35.9 32.7 35.9 32.5 36.1 33.9 34.6 35.2 33.3 34.0 34.5 34.3 34.2 34.6 34.1
15 0.06975 3.66 230 35.1 34.7 35.0 34.8 34.1 35.8 35.3 34.5 34.5 35.4 36.3 33.6 34.8 34.9 36.2 34.4
16 0.07470 3.54 229 33.6 35.3 34.2 34.7 33.5 35.6 33.9 35.0 34.9 34.0 33.2 35.8 35.9 32.8 33.0 34.9
17 0.07966 3.44 237 33.1 36.3 33.6 35.7 34.6 34.7 34.5 34.7 34.5 34.8 34.9 34.3 35.0 34.3 34.7 34.6
18 0.08461 3.34 251 35.3 34.0 33.9 35.4 32.8 36.1 33.7 35.4 35.1 34.1 34.1 35.0 34.4 34.8 33.7 34.9
19 0.08956 3.25 245 33.7 34.5 33.3 34.8 33.0 35.3 34.8 33.4 34.5 33.7 34.3 33.9 34.0 34.2 35.3 33.7
20 0.09452 3.17 267 32.5 35.3 33.4 34.4 32.5 35.5 32.6 34.9 32.3 35.2 33.5 34.1 34.4 33.3 30.5 34.7
21 0.09947 3.09 264 32.7 33.4 31.5 34.6 32.0 34.1 32.5 33.6 32.9 33.2 32.4 33.7 33.1 32.9 31.8 33.5
22 0.10443 3.02 266 32.5 33.0 32.6 32.9 32.5 33.1 32.2 33.3 32.3 33.3 31.9 33.7 33.3 32.2 30.9 33.4
23 0.10938 2.96 277 30.4 33.4 30.7 33.2 32.6 31.1 31.3 32.5 31.5 32.2 31.9 31.8 31.8 31.8 31.0 32.2
24 0.11433 2.90 285 28.7 30.5 29.7 29.5 28.7 30.6 27.6 31.6 30.3 29.0 29.4 29.8 30.5 28.8 27.9 30.1
25 0.11929 2.84 288 30.6 30.9 31.2 30.3 31.9 29.5 30.9 30.6 31.4 30.0 31.9 29.4 31.2 30.3 32.6 30.0
26 0.12424 2.78 290 30.1 30.3 28.8 31.5 28.5 31.7 30.8 29.6 29.7 30.6 30.7 29.6 30.5 29.8 30.9 30.0
27 0.12919 2.73 301 28.9 29.6 29.1 29.5 27.2 31.9 28.7 29.9 28.3 30.2 28.8 29.8 29.1 29.5 27.4 29.9
28 0.13415 2.68 314 25.2 26.9 25.5 26.7 25.4 26.8 26.3 25.8 26.4 25.7 26.2 25.9 27.2 24.9 26.8 25.8
29 0.13910 2.63 310 26.1 31.0 27.8 28.8 27.1 29.7 28.6 28.1 27.5 29.2 28.9 27.8 29.1 27.5 28.3 28.4
30 0.14405 2.59 291 27.8 27.0 26.4 28.5 27.5 27.3 26.8 28.0 27.5 27.3 27.3 27.5 27.7 27.1 26.7 27.6
31 0.14901 2.55 341 26.3 24.6 24.4 26.5 25.8 25.0 26.2 24.7 25.7 25.2 25.8 24.9 26.2 24.6 26.8 24.9
32 0.15396 2.51 310 26.3 25.5 25.3 26.5 27.4 24.5 24.8 27.1 26.4 25.4 25.0 26.8 26.3 25.5 24.4 26.4
33 0.15892 2.47 341 18.7 20.4 20.6 18.4 18.9 20.1 18.8 20.2 19.2 19.8 21.5 17.4 18.5 20.5 20.5 19.1
34 0.16387 2.43 325 10.8 12.2 11.7 11.3 11.4 11.6 10.9 12.1 11.4 11.6 11.6 11.4 11.3 11.7 10.9 11.7
35 0.16882 2.40 349 10.6 11.4 10.8 11.2 10.7 11.4 11.6 10.3 10.7 11.3 10.8 11.3 10.6 11.5 11.1 11.0
36 0.17378 2.37 330 11.4 11.6 11.0 12.0 11.2 11.9 11.3 11.7 11.5 11.5 10.9 12.2 11.1 11.9 10.7 11.8
37 0.17873 2.33 353 10.2 11.4 10.6 11.1 10.8 10.8 10.3 11.3 10.9 10.8 10.3 11.3 11.2 10.4 9.9 11.1
38 0.18368 2.30 327 10.3 10.4 10.5 10.2 10.5 10.2 10.2 10.5 10.3 10.4 10.4 10.3 10.5 10.1 10.2 10.4
39 0.18864 2.27 379 10.1 11.4 11.3 10.0 10.6 10.8 10.2 11.2 11.1 10.3 11.1 10.3 10.7 10.7 11.0 10.6
40 0.19359 2.24 358 10.3 10.4 10.3 10.4 10.5 10.2 10.3 10.4 10.2 10.4 10.2 10.4 10.2 10.5 10.1 10.4
41 0.19854 2.22 372 10.0 10.4 10.3 10.2 9.6 10.9 10.5 9.9 10.9 9.6 9.8 10.6 10.1 10.4 10.8 10.0
42 0.20350 2.19 368 10.1 9.7 9.8 9.9 9.8 9.9 10.0 9.8 9.4 10.4 10.0 9.7 9.8 10.0 9.6 10.0
43 0.20845 2.16 350 9.3 10.7 10.2 9.8 10.0 10.0 9.9 10.1 10.0 9.9 9.6 10.4 9.7 10.2 9.6 10.1
44 0.21340 2.14 395 8.9 9.5 9.2 9.2 8.9 9.5 9.2 9.2 9.6 8.8 9.2 9.1 8.6 9.7 9.6 9.0
45 0.21836 2.12 364 8.8 9.4 9.5 8.7 9.3 8.8 9.0 9.2 9.4 8.7 9.3 8.9 9.1 9.0 9.5 8.9
46 0.22331 2.09 379 8.6 9.9 9.6 8.8 8.8 9.6 9.5 8.9 9.0 9.4 9.7 8.7 8.7 9.6 9.8 9.0
47 0.22827 2.07 392 7.9 8.1 7.6 8.3 8.2 7.8 7.8 8.1 8.3 7.6 7.5 8.5 7.8 8.2 7.7 8.1
48 0.23322 2.05 378 7.8 7.9 8.1 7.6 7.6 8.2 7.4 8.4 7.9 7.7 7.9 7.8 7.6 8.1 7.5 8.0
49 0.23817 2.03 392 8.1 8.7 8.6 8.2 8.5 8.3 7.9 8.9 8.3 8.5 8.3 8.5 8.3 8.4 7.8 8.6
50 0.24313 2.01 413 7.2 8.3 7.6 7.8 7.7 7.7 7.6 7.9 7.7 7.8 7.8 7.7 7.9 7.5 7.6 7.8
51 0.24808 1.99 404 6.9 7.8 7.5 7.1 7.6 7.0 7.5 7.1 7.2 7.4 7.3 7.3 7.1 7.5 7.4 7.3
52 0.25303 1.97 396 7.1 7.3 7.1 7.2 6.8 7.6 7.2 7.2 6.9 7.4 7.2 7.1 7.0 7.3 7.0 7.2
53 0.25799 1.95 399 7.0 6.6 7.0 6.5 6.6 7.0 7.1 6.5 7.0 6.6 6.8 6.8 6.2 7.4 7.3 6.6
54 0.26294 1.93 410 6.0 5.8 5.9 5.9 5.9 5.9 5.3 6.5 5.8 6.0 6.2 5.5 6.0 5.8 5.6 6.0
55 0.26789 1.91 417 5.4 5.5 5.4 5.5 5.2 5.8 5.4 5.5 5.6 5.3 5.3 5.6 5.6 5.3 5.4 5.5
56 0.27285 1.90 415 5.4 5.2 5.6 5.0 5.2 5.4 4.9 5.7 5.3 5.3 5.2 5.4 5.4 5.2 4.7 5.5
57 0.27780 1.88 389 4.4 5.3 4.9 4.9 5.1 4.7 5.0 4.7 4.5 5.3 4.7 5.1 4.9 4.8 4.5 5.0
58 0.28276 1.86 373 4.1 4.9 4.5 4.5 4.4 4.5 4.7 4.2 4.5 4.4 4.3 4.6 4.4 4.6 4.7 4.4
59 0.28771 1.85 345 2.8 2.3 2.6 2.5 2.8 2.3 2.5 2.6 2.8 2.3 2.5 2.6 2.6 2.5 2.6 2.5
60 0.29266 1.83 195 1.0 1.8 1.3 1.4 1.5 1.2 1.5 1.3 1.4 1.3 1.7 1.1 1.2 1.5 1.9 1.2
Totals: 17455 17.6 18.3 17.9 18.1 17.7 18.3 17.9 18.1 18.0 18.0 18.0 18.0 18.0 17.9 17.9 18.0
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 = 17991 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/Lambda)**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/Lambda)**2)
Range Nref N(Z) Moment2 Moment3 Moment4
----- ---- ---- ------- ------- -------
$TABLE: Acentric Moments of E for k = 1,3,4,6,8:
$GRAPHS : 4th Moment of E (Expected value = 2, Perfect Twin = 1.5):0|0.298x0|5:2,14:
: 1st & 3rd Moments of E (Expected values = 0.886, 1.329, Perfect twin = 0.94, 1.175):0|0.298x0|2:2,17,18:
: 6th & 8th Moments of E (Expected value = 6, 24, Perfect Twin 3, 7.5):0|0.298x0|48:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0054 21 14.3 19.0 23.8 33.3 38.1 47.6 57.1 76.2 85.7 90.5 1.66 3.86 11.04 0.91 1.23
2 0.0103 47 6.4 17.0 25.5 31.9 38.3 44.7 46.8 51.1 59.6 59.6 1.91 4.69 12.85 0.88 1.32
3 0.0153 71 7.0 14.1 25.4 31.0 33.8 38.0 49.3 52.1 54.9 57.7 1.88 4.95 16.16 0.89 1.30
4 0.0202 81 11.1 22.2 30.9 33.3 40.7 45.7 49.4 51.9 54.3 59.3 2.05 6.13 23.92 0.87 1.35
5 0.0252 95 6.3 17.9 25.3 36.8 41.1 46.3 55.8 60.0 63.2 66.3 2.31 8.81 44.26 0.88 1.40
6 0.0301 106 12.3 17.9 27.4 37.7 42.5 47.2 50.0 56.6 59.4 66.0 2.39 9.89 56.22 0.87 1.42
7 0.0351 118 10.2 18.6 29.7 39.0 44.9 52.5 58.5 61.9 63.6 66.1 2.12 6.38 23.21 0.87 1.37
8 0.0400 128 6.3 12.5 20.3 27.3 37.5 43.8 50.0 53.1 56.3 60.2 1.83 4.94 17.41 0.90 1.28
9 0.0450 139 11.5 20.9 28.8 33.1 41.0 48.2 52.5 56.1 60.4 64.7 2.23 7.81 34.83 0.87 1.39
10 0.0499 155 14.2 20.6 27.7 31.0 37.4 43.9 47.7 54.2 58.7 63.2 1.97 5.26 16.65 0.88 1.33
11 0.0549 144 9.0 13.2 19.4 26.4 30.6 38.2 43.1 50.0 56.3 61.8 1.70 4.00 11.96 0.91 1.24
12 0.0598 162 7.4 14.2 21.6 27.8 32.1 38.3 41.4 48.8 53.7 57.4 1.85 5.14 19.40 0.90 1.28
13 0.0648 171 7.0 12.3 20.5 26.3 30.4 33.3 41.5 48.5 53.8 59.6 1.71 4.03 11.84 0.91 1.24
14 0.0698 169 10.1 17.2 24.3 31.4 37.9 42.6 48.5 53.3 55.6 59.2 1.84 4.46 12.69 0.89 1.30
15 0.0747 187 7.0 16.6 26.7 32.1 35.8 40.6 46.5 52.9 57.8 61.5 1.97 5.79 22.17 0.89 1.32
16 0.0797 190 10.0 17.9 25.3 30.5 38.4 46.3 51.6 54.2 58.4 62.6 1.97 5.63 19.98 0.89 1.32
17 0.0846 199 6.0 14.1 23.1 29.1 37.7 42.7 51.3 58.3 62.8 65.3 1.87 5.12 18.31 0.90 1.29
18 0.0896 209 8.6 16.3 26.3 33.0 41.6 48.8 52.2 56.9 60.3 64.1 1.91 4.92 15.21 0.89 1.31
19 0.0945 211 10.9 16.1 23.2 33.2 38.9 43.1 46.9 53.1 57.3 61.1 1.88 4.94 16.18 0.89 1.30
20 0.0995 221 8.1 17.6 25.3 30.8 38.5 41.6 45.2 50.7 53.8 59.7 1.74 4.05 11.85 0.90 1.26
21 0.1044 225 9.8 17.3 24.9 32.9 39.6 44.0 50.7 56.9 61.8 65.3 2.04 6.33 25.56 0.88 1.34
22 0.1094 227 11.9 17.6 23.3 30.0 37.4 46.7 50.2 56.8 62.6 65.6 1.96 5.82 22.80 0.89 1.32
23 0.1143 235 7.7 15.7 21.3 27.7 33.6 41.7 46.8 51.5 54.5 60.4 1.98 6.14 25.48 0.90 1.32
24 0.1193 239 11.3 18.0 30.1 36.0 41.0 50.6 55.2 56.5 60.3 65.3 2.19 7.36 32.18 0.87 1.38
25 0.1242 256 10.2 17.6 25.4 32.4 38.3 44.5 50.4 57.0 60.9 65.6 2.00 5.86 21.36 0.88 1.33
26 0.1292 245 11.0 15.9 21.6 29.8 35.5 42.9 48.6 51.8 55.5 60.8 2.03 6.43 27.74 0.89 1.33
27 0.1341 256 7.4 16.8 24.6 33.6 40.2 45.7 49.2 51.6 59.4 62.9 1.91 5.25 18.10 0.89 1.31
28 0.1391 275 11.6 21.1 28.7 36.0 42.5 49.8 53.8 57.8 63.3 66.9 1.97 5.20 16.22 0.88 1.33
29 0.1441 272 8.1 17.3 25.7 32.4 38.6 44.5 50.0 53.7 55.5 59.6 2.04 6.36 26.06 0.88 1.34
30 0.1490 252 11.9 22.2 27.8 34.5 37.3 44.0 48.8 54.4 59.5 62.3 1.99 5.57 19.62 0.88 1.33
31 0.1540 295 11.9 21.0 28.8 37.3 43.1 49.5 54.2 60.3 64.4 67.1 2.09 6.86 31.35 0.88 1.35
32 0.1589 272 10.7 19.1 28.3 35.3 40.8 46.3 53.7 56.6 60.7 64.0 2.06 6.18 23.19 0.88 1.35
33 0.1639 300 11.0 19.3 26.7 34.7 42.3 47.3 50.3 56.3 59.3 62.7 2.12 6.74 27.25 0.88 1.37
34 0.1688 286 9.1 18.2 26.2 33.6 38.1 44.1 47.6 51.4 55.6 57.3 1.95 5.51 20.26 0.89 1.32
35 0.1738 301 8.6 17.9 24.3 30.6 42.9 50.5 55.8 59.1 64.5 68.4 2.08 6.48 25.21 0.88 1.35
36 0.1787 294 7.8 15.3 24.5 33.3 38.4 46.3 52.0 53.7 56.1 59.2 1.86 4.73 14.78 0.89 1.29
37 0.1837 311 9.3 21.2 28.3 36.0 41.8 44.7 49.2 54.3 58.5 61.4 1.97 5.65 20.66 0.89 1.32
38 0.1886 296 10.1 17.6 27.0 35.8 41.9 47.3 54.4 56.4 59.1 61.8 1.94 5.11 16.08 0.88 1.32
39 0.1936 329 9.7 18.8 26.4 31.6 38.6 42.6 47.7 55.0 57.1 60.8 1.91 5.14 17.12 0.89 1.31
40 0.1985 320 10.9 18.8 28.8 34.4 40.6 47.5 52.5 55.0 60.0 61.9 1.92 4.97 15.16 0.88 1.32
41 0.2035 328 8.5 18.9 27.1 34.5 39.6 46.0 51.8 55.5 61.6 64.3 2.10 6.82 29.49 0.88 1.35
42 0.2085 330 9.7 16.1 22.4 28.2 36.7 44.5 50.0 55.5 59.7 64.2 2.11 7.74 43.94 0.89 1.35
43 0.2134 318 10.7 16.0 22.3 30.2 39.9 45.3 49.4 55.7 60.7 63.8 1.91 5.13 17.05 0.89 1.31
44 0.2184 343 11.4 19.5 25.7 34.4 42.6 48.4 55.4 60.3 63.0 67.3 2.33 8.73 42.43 0.87 1.41
45 0.2233 330 8.5 15.2 22.1 31.2 39.1 46.1 51.8 57.3 63.3 68.5 2.18 8.08 43.48 0.89 1.36
46 0.2283 340 8.8 17.4 25.6 31.2 37.6 41.8 49.1 54.7 59.4 63.5 2.01 5.98 22.65 0.89 1.33
47 0.2332 353 11.6 20.4 28.3 35.4 41.1 47.3 52.1 54.4 59.2 64.3 2.12 6.59 25.44 0.87 1.36
48 0.2382 345 9.3 20.0 27.8 37.1 43.8 47.2 52.2 55.1 59.1 61.4 2.01 5.77 20.85 0.88 1.34
49 0.2431 347 7.5 13.3 22.2 30.5 37.5 40.9 49.6 53.9 59.7 66.0 2.06 7.12 34.51 0.89 1.33
50 0.2481 369 8.1 18.4 26.6 32.0 37.1 42.3 49.3 54.7 59.1 63.1 2.01 5.96 22.36 0.88 1.33
51 0.2530 366 9.8 19.1 26.5 32.5 41.0 50.3 54.4 60.4 62.3 65.6 2.26 8.53 44.67 0.88 1.39
52 0.2580 361 10.8 17.5 25.5 35.5 39.9 45.2 48.8 55.1 58.4 65.1 2.18 7.93 40.28 0.88 1.37
53 0.2629 359 9.2 20.1 26.7 31.2 35.9 42.9 49.3 55.2 60.2 64.1 2.06 6.62 28.28 0.89 1.34
54 0.2679 367 9.3 16.3 25.6 34.6 39.2 43.9 46.0 51.2 55.6 59.7 2.04 6.74 31.53 0.88 1.33
55 0.2728 377 12.2 24.1 33.2 39.8 43.8 49.3 53.6 57.6 58.6 62.9 2.37 8.72 40.98 0.86 1.43
56 0.2778 381 6.8 15.2 24.7 31.8 39.6 44.4 50.1 54.9 58.5 63.3 2.28 10.31 76.23 0.89 1.38
57 0.2828 357 10.4 21.6 26.9 31.9 41.2 44.0 51.8 55.2 59.7 62.2 2.05 6.44 27.23 0.88 1.34
58 0.2877 347 8.1 14.1 23.1 29.7 35.4 41.8 48.4 54.2 58.8 63.7 2.02 6.27 25.21 0.89 1.33
59 0.2927 328 25.9 34.1 42.4 46.6 53.4 58.5 64.6 67.1 70.7 72.6 3.26 17.44 117.05 0.77 1.66
60 0.2976 185 35.1 42.7 54.6 58.4 62.2 64.9 67.0 70.8 73.0 76.8 5.06 46.53 540.95 0.69 2.01
$$
For inline graphs use a Java browser
Totals of Observed Distributions (averages) :
15141 10.2 18.5 26.5 33.4 39.8 45.6 51.0 55.6 59.7 63.6 2.10 7.09 35.27 0.00 0.00
Centric Moments of Intensity
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z)
-----------------------------
THEORETICAL Distribution
Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3)
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
Range Nref N(Z) Moment2 Moment3 Moment4
----- ---- ---- ------- ------- -------
$TABLE: Centric Moments of E for k = 1,3,4,6,8:
$GRAPHS : 4th Moment of E (Expected = 3, Perfect Twin = 2):0|0.298x0|5:2,14:
: 1st & 3rd Moments of E (Expected = 0.798, 1.596, Perfect Twin = 0.886, 1.329):0|0.298x0|4:2,17,18:
: 6th & 8th Moments of E (Expected = 15, 105, Perfect Twin = 6, 24):0|0.298x0|120:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0054 38 23.7 31.6 47.4 50.0 55.3 60.5 65.8 65.8 68.4 71.1 3.34 15.88 85.70 0.77 1.70
2 0.0103 37 29.7 43.2 43.2 48.6 51.4 54.1 59.5 64.9 64.9 67.6 3.67 23.16 177.22 0.77 1.73
3 0.0153 39 15.4 25.6 35.9 48.7 59.0 66.7 74.4 76.9 84.6 87.2 3.22 22.17 192.85 0.84 1.57
4 0.0202 42 26.2 40.5 45.2 47.6 50.0 52.4 54.8 61.9 64.3 64.3 2.22 6.26 20.13 0.82 1.43
5 0.0252 41 24.4 36.6 48.8 51.2 53.7 56.1 58.5 61.0 63.4 65.9 2.28 6.68 22.34 0.83 1.44
6 0.0301 40 32.5 35.0 37.5 40.0 45.0 50.0 55.0 57.5 57.5 60.0 2.42 7.75 28.60 0.80 1.48
7 0.0351 41 17.1 29.3 34.1 41.5 51.2 53.7 58.5 61.0 63.4 65.9 2.73 10.98 51.80 0.82 1.54
8 0.0400 33 15.2 33.3 39.4 54.5 60.6 63.6 63.6 63.6 69.7 69.7 3.07 14.73 86.43 0.81 1.61
9 0.0450 46 39.1 43.5 58.7 58.7 60.9 63.0 63.0 63.0 67.4 67.4 3.69 19.87 127.01 0.73 1.79
10 0.0499 39 30.8 35.9 51.3 51.3 53.8 56.4 59.0 59.0 59.0 59.0 2.76 12.21 71.53 0.80 1.55
11 0.0549 37 18.9 37.8 48.6 48.6 54.1 59.5 67.6 67.6 70.3 70.3 3.09 15.81 98.24 0.81 1.61
12 0.0598 37 29.7 37.8 40.5 54.1 54.1 59.5 59.5 59.5 62.2 67.6 2.36 7.63 29.42 0.83 1.45
13 0.0648 34 35.3 44.1 50.0 64.7 73.5 76.5 76.5 79.4 82.4 82.4 4.06 27.20 215.52 0.77 1.82
14 0.0698 40 27.5 37.5 42.5 50.0 55.0 62.5 62.5 65.0 77.5 82.5 2.69 12.17 69.77 0.83 1.51
15 0.0747 43 20.9 34.9 44.2 48.8 48.8 58.1 65.1 65.1 67.4 67.4 1.98 4.70 11.97 0.85 1.36
16 0.0797 39 33.3 46.2 53.8 56.4 61.5 61.5 61.5 64.1 71.8 71.8 2.87 10.52 43.58 0.77 1.61
17 0.0846 38 10.5 23.7 28.9 44.7 47.4 52.6 55.3 63.2 65.8 71.1 3.11 15.02 85.16 0.81 1.62
18 0.0896 42 21.4 35.7 45.2 47.6 54.8 57.1 61.9 64.3 69.0 71.4 3.15 15.60 93.06 0.79 1.63
19 0.0945 34 23.5 32.4 35.3 35.3 52.9 58.8 61.8 67.6 76.5 76.5 2.41 8.37 34.05 0.84 1.45
20 0.0995 46 19.6 28.3 30.4 39.1 47.8 50.0 54.3 63.0 67.4 67.4 2.97 14.09 80.32 0.81 1.58
21 0.1044 39 25.6 33.3 33.3 38.5 43.6 51.3 51.3 53.8 59.0 61.5 2.72 11.27 56.94 0.81 1.53
22 0.1094 39 17.9 28.2 38.5 46.2 48.7 59.0 59.0 59.0 66.7 66.7 2.98 13.41 71.48 0.80 1.60
23 0.1143 42 28.6 38.1 40.5 47.6 54.8 59.5 59.5 66.7 71.4 73.8 2.38 7.95 31.16 0.83 1.46
24 0.1193 46 26.1 34.8 39.1 47.8 52.2 54.3 58.7 63.0 67.4 69.6 2.85 12.93 75.88 0.80 1.56
25 0.1242 32 15.6 21.9 31.3 40.6 43.8 46.9 46.9 53.1 53.1 53.1 2.36 8.55 39.80 0.85 1.43
26 0.1292 45 24.4 31.1 37.8 51.1 55.6 66.7 71.1 71.1 71.1 73.3 2.69 10.94 54.86 0.81 1.53
27 0.1341 45 31.1 35.6 40.0 40.0 46.7 48.9 48.9 51.1 53.3 55.6 2.34 7.73 31.78 0.81 1.45
28 0.1391 39 28.2 38.5 48.7 48.7 48.7 51.3 53.8 56.4 61.5 69.2 3.44 20.70 157.09 0.78 1.69
29 0.1441 38 23.7 36.8 39.5 44.7 44.7 60.5 65.8 68.4 73.7 78.9 2.67 10.55 49.72 0.82 1.52
30 0.1490 39 12.8 30.8 46.2 53.8 56.4 59.0 66.7 66.7 69.2 71.8 2.98 15.56 103.49 0.84 1.56
31 0.1540 46 10.9 17.4 23.9 30.4 41.3 41.3 41.3 43.5 47.8 52.2 2.17 6.50 22.26 0.86 1.39
32 0.1589 38 26.3 42.1 47.4 57.9 63.2 68.4 73.7 76.3 78.9 78.9 3.89 21.01 126.11 0.75 1.83
33 0.1639 41 22.0 34.1 43.9 51.2 53.7 58.5 68.3 68.3 70.7 80.5 2.15 6.00 18.65 0.85 1.39
34 0.1688 39 35.9 51.3 53.8 56.4 64.1 71.8 76.9 79.5 79.5 87.2 3.91 20.91 119.79 0.73 1.84
35 0.1738 48 22.9 31.3 43.8 43.8 45.8 47.9 54.2 60.4 60.4 62.5 2.68 10.29 46.78 0.80 1.54
36 0.1787 36 22.2 33.3 38.9 50.0 55.6 55.6 58.3 63.9 66.7 66.7 2.55 9.84 47.44 0.83 1.49
37 0.1837 42 28.6 31.0 31.0 38.1 42.9 47.6 59.5 59.5 61.9 66.7 2.68 9.86 41.16 0.80 1.54
38 0.1886 31 19.4 29.0 41.9 45.2 51.6 58.1 61.3 61.3 61.3 61.3 2.42 7.51 25.82 0.82 1.48
39 0.1936 50 34.0 40.0 44.0 50.0 54.0 56.0 58.0 60.0 64.0 64.0 2.80 10.66 46.53 0.77 1.58
40 0.1985 38 7.9 15.8 21.1 34.2 42.1 47.4 50.0 55.3 57.9 63.2 2.25 7.48 29.57 0.86 1.40
41 0.2035 44 15.9 29.5 34.1 45.5 45.5 50.0 50.0 52.3 59.1 59.1 2.57 10.42 53.61 0.84 1.48
42 0.2085 38 28.9 39.5 44.7 47.4 50.0 65.8 71.1 76.3 81.6 84.2 2.55 9.81 45.43 0.83 1.49
43 0.2134 32 28.1 31.3 31.3 34.4 34.4 40.6 40.6 40.6 43.8 46.9 1.89 4.49 12.44 0.84 1.33
44 0.2184 52 26.9 32.7 40.4 46.2 51.9 55.8 59.6 61.5 63.5 63.5 2.49 8.26 31.33 0.80 1.50
45 0.2233 34 29.4 32.4 38.2 44.1 55.9 58.8 64.7 67.6 67.6 70.6 2.85 11.18 48.77 0.80 1.58
46 0.2283 39 23.1 35.9 48.7 56.4 61.5 61.5 61.5 64.1 71.8 74.4 2.55 8.44 31.49 0.80 1.51
47 0.2332 39 30.8 38.5 46.2 46.2 51.3 53.8 59.0 64.1 64.1 66.7 2.53 9.03 39.00 0.81 1.50
48 0.2382 33 21.2 27.3 30.3 45.5 51.5 54.5 60.6 63.6 69.7 81.8 2.65 10.63 49.73 0.82 1.51
49 0.2431 45 17.8 26.7 35.6 44.4 48.9 51.1 53.3 53.3 53.3 55.6 2.82 12.88 73.52 0.82 1.54
50 0.2481 44 31.8 40.9 47.7 47.7 54.5 59.1 61.4 61.4 70.5 75.0 2.28 6.68 22.35 0.81 1.44
51 0.2530 38 26.3 31.6 39.5 42.1 44.7 50.0 52.6 52.6 55.3 57.9 2.17 5.84 17.56 0.82 1.41
52 0.2580 35 20.0 25.7 37.1 48.6 60.0 62.9 71.4 71.4 71.4 74.3 3.74 23.53 169.31 0.81 1.73
53 0.2629 40 32.5 45.0 47.5 47.5 52.5 55.0 55.0 55.0 62.5 65.0 2.94 12.39 62.34 0.77 1.61
54 0.2679 43 41.9 41.9 53.5 60.5 67.4 67.4 72.1 72.1 72.1 72.1 2.58 8.05 27.09 0.75 1.55
55 0.2728 40 32.5 50.0 52.5 60.0 62.5 65.0 67.5 77.5 80.0 80.0 3.19 15.39 86.86 0.78 1.65
56 0.2778 34 23.5 26.5 29.4 35.3 41.2 44.1 47.1 50.0 55.9 61.8 1.60 2.96 6.05 0.89 1.23
57 0.2828 32 15.6 21.9 31.3 34.4 40.6 43.8 59.4 65.6 71.9 71.9 1.99 5.56 18.26 0.87 1.34
58 0.2877 26 15.4 23.1 26.9 42.3 53.8 53.8 61.5 61.5 69.2 69.2 4.65 41.00 406.65 0.79 1.87
59 0.2927 17 35.3 35.3 35.3 41.2 52.9 52.9 52.9 52.9 52.9 58.8 2.31 6.20 17.87 0.74 1.48
60 0.2976 10 60.0 60.0 60.0 70.0 70.0 90.0 90.0 90.0 90.0 90.0 4.92 31.32 209.46 0.59 2.09
$$
For inline graphs use a Java browser
Totals of Observed Distributions (averages) :
2314 24.9 34.2 41.0 47.1 52.3 56.6 60.2 62.7 66.3 68.7 2.77 12.01 67.01 0.00 0.01
Cumulative Intensity Distribution
<param name="table" value="
$TABLE: Cumulative intensity distribution:
$GRAPHS
:Cumulative intensity distribution (Acentric and centric)
:N:1,2,3,4,5:
$$
Z Acent_theor Acent_obser Centric_theor Centric_obser $$
$$
0.0 0.0 0.0 0.0 0.0
0.1 9.5 10.2 24.8 24.9
0.2 18.1 18.5 34.5 34.2
0.3 25.9 26.5 41.6 41.0
0.4 33.0 33.4 47.3 47.1
0.5 39.3 39.8 52.1 52.3
0.6 45.1 45.6 56.1 56.6
0.7 50.3 51.0 59.7 60.2
0.8 55.1 55.6 62.9 62.7
0.9 59.3 59.7 65.7 66.3
1.0 63.2 63.6 68.3 68.7
$$
">For inline graphs use a Java browser
Mean Amplitude vs. Resolution
$TABLE: Amplitude analysis against resolution:
$GRAPHS:Mn(F) v. resolution:N:2,9::Mn(F/sd) v. resolution:N:2,12:
$$
Range 1/resol^2 Dmax Nref Mn(I) Mn(sd) Mn(I)/Mn(sd) Mn(I/sd) Mn(F) Mn(sd) Mn(F)/Mn(sd) Mn(F/sd) $$
$$
1 0.0054 13.67 59 18.20 0.46 39.17 29.78 339.47 7.93 42.80 60.05
2 0.0103 9.85 84 17.28 0.43 40.18 35.55 343.15 4.82 71.17 71.60
3 0.0153 8.09 110 8.41 0.27 31.34 34.11 253.65 4.06 62.42 68.71
4 0.0202 7.03 123 7.64 0.25 31.01 31.21 236.00 3.93 59.98 62.92
5 0.0252 6.30 136 7.02 0.21 34.19 35.56 227.65 3.50 65.04 71.61
6 0.0301 5.76 146 8.56 0.26 33.06 33.46 248.43 4.01 61.90 67.41
7 0.0351 5.34 159 8.14 0.26 31.68 34.32 244.79 3.89 62.88 69.13
8 0.0400 5.00 161 9.70 0.29 33.15 35.85 275.04 4.09 67.30 72.19
9 0.0450 4.71 185 10.86 0.36 29.79 32.98 275.45 4.62 59.60 66.46
10 0.0499 4.48 194 12.01 0.39 30.52 34.17 298.78 4.84 61.73 68.84
11 0.0549 4.27 181 10.68 0.34 31.75 35.18 290.81 4.57 63.65 70.85
12 0.0598 4.09 199 10.89 0.32 33.59 35.46 293.45 4.42 66.36 71.42
13 0.0648 3.93 205 9.25 0.26 35.05 35.58 270.63 3.98 68.07 71.65
14 0.0698 3.79 209 9.55 0.29 33.31 34.24 270.53 4.20 64.47 68.98
15 0.0747 3.66 230 8.89 0.26 34.74 34.89 262.61 3.89 67.49 70.27
16 0.0797 3.54 229 8.43 0.26 33.04 34.44 252.31 3.84 65.73 69.37
17 0.0846 3.44 237 9.00 0.27 33.34 34.63 265.84 4.06 65.49 69.76
18 0.0896 3.34 251 8.10 0.23 34.52 34.59 248.00 3.81 65.11 69.67
19 0.0945 3.25 245 6.29 0.18 35.86 34.12 221.08 3.34 66.14 68.74
20 0.0995 3.17 267 6.16 0.18 34.56 33.81 219.76 3.46 63.50 68.11
21 0.1044 3.09 264 5.88 0.18 33.54 33.04 211.69 3.39 62.51 66.57
22 0.1094 3.02 266 4.61 0.13 34.36 32.76 187.84 3.11 60.42 66.02
23 0.1143 2.96 277 4.08 0.12 34.65 31.84 178.65 3.02 59.12 64.18
24 0.1193 2.90 285 3.78 0.11 32.91 29.62 167.24 3.12 53.61 59.74
25 0.1242 2.84 288 3.56 0.11 32.92 30.75 165.88 2.91 57.01 62.00
26 0.1292 2.78 290 3.12 0.09 33.45 30.18 154.88 2.82 54.91 60.85
27 0.1341 2.73 301 2.65 0.08 32.37 29.28 143.51 2.85 50.40 59.05
28 0.1391 2.68 314 2.37 0.08 30.02 26.05 133.21 2.95 45.12 52.59
29 0.1441 2.63 310 2.77 0.09 31.94 28.37 145.93 2.95 49.55 57.23
30 0.1490 2.59 291 2.40 0.08 31.55 27.38 135.28 2.78 48.66 55.25
31 0.1540 2.55 341 2.18 0.08 27.36 25.42 128.87 2.88 44.80 51.32
32 0.1589 2.51 310 2.36 0.08 28.89 25.90 132.32 2.95 44.78 52.29
33 0.1639 2.47 341 2.08 0.11 19.42 19.51 125.83 4.25 29.63 39.50
34 0.1688 2.43 325 1.74 0.13 13.62 11.53 114.71 5.85 19.61 23.54
35 0.1738 2.40 349 1.55 0.12 12.93 11.00 108.55 5.74 18.90 22.47
36 0.1787 2.37 330 1.66 0.13 13.24 11.53 114.55 5.45 21.00 23.54
37 0.1837 2.33 353 1.54 0.12 12.63 10.84 108.57 5.83 18.62 22.15
38 0.1886 2.30 327 1.40 0.12 12.03 10.34 103.88 5.90 17.61 21.16
39 0.1936 2.27 379 1.48 0.12 12.47 10.70 106.27 6.18 17.20 21.87
40 0.1985 2.24 358 1.34 0.11 11.91 10.34 101.97 5.93 17.20 21.14
41 0.2035 2.22 372 1.36 0.11 11.85 10.22 102.27 5.89 17.36 20.91
42 0.2085 2.19 368 1.23 0.11 11.31 9.88 97.70 6.09 16.05 20.23
43 0.2134 2.16 350 1.26 0.11 11.32 9.98 99.58 6.03 16.51 20.43
44 0.2184 2.14 395 1.22 0.11 10.84 9.16 94.69 6.67 14.20 18.78
45 0.2233 2.12 364 1.10 0.11 10.36 9.08 92.14 6.11 15.09 18.63
46 0.2283 2.09 379 1.06 0.10 10.50 9.21 90.54 6.24 14.50 18.88
47 0.2332 2.07 392 0.92 0.10 9.21 7.98 83.18 6.77 12.29 16.42
48 0.2382 2.05 378 0.83 0.09 8.88 7.85 79.72 6.70 11.90 16.15
49 0.2431 2.03 392 0.94 0.10 9.42 8.39 85.60 6.24 13.71 17.26
50 0.2481 2.01 413 0.84 0.10 8.63 7.73 80.28 6.95 11.55 15.91
51 0.2530 1.99 404 0.78 0.09 8.32 7.31 77.14 6.83 11.30 15.08
52 0.2580 1.97 396 0.76 0.09 8.14 7.17 76.24 6.89 11.07 14.80
53 0.2629 1.95 399 0.69 0.09 7.51 6.80 72.42 7.24 10.00 14.05
54 0.2679 1.93 410 0.55 0.09 6.40 5.88 64.47 7.81 8.25 12.20
55 0.2728 1.91 417 0.56 0.09 6.27 5.45 63.47 8.05 7.88 11.35
56 0.2778 1.90 415 0.50 0.09 5.68 5.30 62.71 7.63 8.22 11.06
57 0.2828 1.88 389 0.43 0.08 5.21 4.89 57.75 8.02 7.20 10.22
58 0.2877 1.86 373 0.43 0.09 4.72 4.47 57.92 8.55 6.78 9.38
59 0.2927 1.85 345 0.23 0.08 2.90 2.55 37.06 12.69 2.92 5.45
60 0.2976 1.83 195 0.13 0.08 1.55 1.37 24.79 16.16 1.53 3.02
$$
For inline graphs use a Java browser
TOTALS 17455 3.16 0.14 22.92 17.98 136.01 5.56 24.45 36.43
Anisotropic Analysis: FALLOFF
ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
--------------------------------------------------------------------------
Direction 1 is perpendicular to b* and Direction 3
Direction 2 is along b*
Direction 3 is perpendicular to a* and b*
$TABLE: Anisotropy analysis (FALLOFF). Test run of truncate on ccp4t _ analysis:
$GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: Mn(F/sd) v. resolution:A:1,6,7,8,9:: No. reflections v. resolution:A:1,10,11,12,13:
$$
1/resol^2 Mn(F(d1)) Mn(F(d2)) Mn(F(d3)) Mn(F(ov)) Mn(F/sd(d1)) Mn(F/sd(d2)) Mn(F/sd(d3)) Mn(F/sd(ov)) N(d1) N(d2) N(d3) N(ov)
$$
$$
0.00496 414.96 539.56 337.62 366.13 85.74 66.97 42.49 60.48 80 56 48 424
0.00992 427.27 402.35 221.47 364.64 73.19 60.87 59.78 71.73 96 104 80 664
0.01488 211.50 253.93 229.93 246.05 53.77 65.73 61.65 63.15 120 136 136 856
0.01984 214.48 194.48 223.96 231.18 45.89 47.89 57.61 59.13 144 128 128 968
0.02480 184.33 203.11 318.30 222.79 53.98 51.82 71.41 64.16 168 176 120 1048
0.02976 257.19 236.33 268.07 246.39 52.61 47.98 80.63 62.28 168 176 176 1184
0.03472 271.26 255.64 207.52 249.31 58.06 51.68 59.80 63.84 168 192 168 1288
0.03968 298.74 304.48 225.11 264.54 58.45 57.94 83.83 67.47 192 192 184 1336
0.04464 285.45 217.15 260.79 276.81 53.47 43.96 53.62 60.03 216 208 216 1432
0.04960 265.26 299.89 255.47 288.21 51.33 58.36 73.30 64.38 232 216 192 1568
0.05456 299.55 273.91 303.36 283.59 58.89 58.12 73.95 65.78 240 248 176 1464
0.05952 248.24 274.85 250.61 284.88 60.06 54.15 72.32 67.73 208 192 208 1536
0.06448 274.54 204.09 287.88 259.54 57.34 55.72 78.01 66.91 264 216 176 1640
0.06944 224.95 224.23 250.59 256.94 55.75 54.41 64.85 64.94 232 256 288 1688
0.07440 248.22 229.93 294.97 258.15 57.48 60.66 81.14 66.11 256 248 240 1800
0.07936 274.02 221.47 299.78 251.46 57.61 55.46 83.59 65.45 280 280 184 1832
0.08432 195.50 217.15 260.23 262.92 54.13 59.83 68.24 65.93 248 288 328 1944
0.08928 261.60 215.16 244.08 243.99 57.35 60.30 77.17 65.88 328 264 328 2008
0.09425 219.00 201.80 215.39 218.75 59.04 56.81 76.94 65.30 256 280 160 1928
0.09921 235.48 161.25 247.86 219.02 53.33 52.08 71.71 64.23 304 312 296 2160
0.10417 214.93 195.47 229.07 214.89 49.98 57.36 68.21 62.94 288 320 376 2120
0.10913 207.04 143.14 205.30 187.55 54.63 50.77 81.80 62.73 312 288 264 2120
0.11409 197.51 149.66 161.51 175.51 55.21 50.94 65.87 60.73 328 360 240 2248
0.11905 186.00 166.76 168.83 167.86 44.65 51.01 63.46 56.46 328 264 352 2192
0.12401 193.74 168.11 168.88 167.53 56.28 53.68 63.75 59.35 320 360 336 2376
0.12897 173.98 132.13 142.55 149.99 49.76 48.46 77.15 56.81 344 320 304 2352
0.13393 174.83 125.31 129.26 143.47 53.43 48.01 57.00 56.23 280 312 304 2336
0.13889 142.56 121.40 131.77 132.85 43.78 42.07 50.74 50.34 392 352 360 2576
0.14385 179.45 115.48 133.09 141.69 49.54 45.43 54.13 53.68 344 360 336 2456
0.14881 161.22 127.49 139.39 134.83 54.37 45.16 66.20 53.25 304 384 320 2344
0.15377 164.75 131.09 123.43 132.22 42.60 46.00 50.74 49.63 448 376 376 2712
0.15873 167.38 95.58 124.57 131.00 37.96 38.52 52.24 50.02 272 336 360 2512
0.16369 140.40 112.08 119.33 122.24 28.61 32.81 46.96 37.67 416 400 320 2696
0.16865 129.17 80.96 103.39 111.30 22.74 18.26 22.93 22.61 360 352 320 2576
0.17361 88.51 106.56 106.19 108.65 15.67 21.97 22.92 22.07 344 400 504 2768
0.17857 123.64 88.40 132.69 113.91 21.42 19.33 28.68 23.39 400 344 352 2680
0.18353 99.42 110.59 96.84 109.67 18.33 22.77 21.63 21.93 408 424 320 2824
0.18849 106.95 81.10 111.28 101.87 18.18 19.02 24.29 20.67 368 328 344 2656
0.19345 127.25 93.99 104.52 105.72 20.13 21.31 23.59 21.34 448 488 400 3000
0.19841 122.09 94.36 95.40 102.31 20.83 22.53 22.47 21.10 400 344 528 2888
0.20337 133.08 88.69 90.06 101.22 22.15 19.79 20.43 20.53 400 464 344 2952
0.20833 106.65 80.07 91.61 96.54 18.76 17.83 21.09 19.90 416 392 328 2920
0.21329 117.15 90.71 97.12 98.40 21.04 20.72 20.39 19.90 376 400 368 2824
0.21825 108.83 87.86 83.10 95.76 17.15 19.54 18.49 18.94 448 432 440 3176
0.22321 100.48 74.90 91.97 90.65 17.38 16.97 21.59 18.25 400 416 416 2944
0.22817 85.88 81.73 86.82 89.34 15.99 19.04 19.09 18.55 392 408 512 3056
0.23313 104.89 71.64 80.02 82.67 16.35 16.23 18.39 16.25 440 432 336 3104
0.23809 92.66 76.86 66.73 79.09 17.93 17.30 15.10 16.02 352 480 304 3032
0.24305 96.11 78.86 75.24 85.63 17.20 18.37 17.07 17.15 432 432 456 3152
0.24801 92.51 62.83 80.75 78.71 16.45 14.26 18.07 15.51 552 448 480 3320
0.25297 93.23 73.49 68.85 77.34 15.11 16.83 14.72 15.10 360 456 440 3176
0.25793 85.84 61.91 71.75 75.49 14.01 12.78 15.70 14.66 416 472 440 3208
0.26289 74.19 69.33 59.47 72.38 12.29 14.64 13.10 13.85 528 416 328 3200
0.26785 64.89 51.73 49.79 62.48 11.62 11.22 10.70 11.89 384 520 416 3272
0.27281 67.15 46.35 52.72 61.90 10.53 9.39 10.34 11.05 344 424 552 3352
0.27777 65.86 54.63 60.35 61.93 10.36 11.84 12.07 11.01 320 472 472 3304
0.28274 65.40 47.74 56.86 57.48 9.98 9.79 11.30 10.15 304 536 472 3144
0.28770 69.92 54.79 48.04 57.82 10.04 11.32 7.86 9.35 280 376 416 2976
0.29266 24.86 19.50 52.55 37.44 3.74 3.16 9.57 5.61 160 400 224 2768
0.29762 0.00 5.24 48.24 24.34 0.00 0.41 8.05 2.99 16 184 248 1560
$$
For inline graphs use a Java browser
Average F (d1 d2 d3) + overall average: 157.03 127.46 0.00 138.05
$TEXT:Warning: $$ comment $$ WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid *** $$
number A-AX reflections less than 30.0 degrees from dir1 18624 number B-AX reflections less than 30.0 degrees from dir2 19840 number C-AX reflections less than 30.0 degrees from dir3 18840 number overall reflections 139640 Direction 1 is plotted as a thick line Direction 2 is plotted as a hollow line with boxes at regular intervals of resolution Direction 3 is plotted as a thin line Number of out-of-bounds plot errors: 129 END PLOT: Picture number 1
TRUNCATE: Normal termination Times: User: 0.2s System: 0.0s Elapsed: 0:01
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Generated for you by baubles 0.0.5 on Thu Dec 20 13:57:48 2007