#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG truncate
#CCP4I DATE 20 Dec 2007 13:57:45
#CCP4I USER pjx
#CCP4I PROJECT TEST
#CCP4I JOB_ID 28
#CCP4I SCRATCH /tmp/pjx
#CCP4I HOSTNAME ccp4t.dl.ac.uk
#CCP4I PID 19417
TRUNCATE
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### CCP4 6.0: TRUNCATE version 6.0 : 14/06/06##
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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
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)
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)
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)
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
Mean Amplitude vs. Resolution
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.
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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: 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
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#CCP4I TERMINATION STATUS 1
#CCP4I TERMINATION TIME 20 Dec 2007 13:57:48
#CCP4I TERMINATION OUTPUT_FILES /tmp/pjx/TEST_28_falloff.plt TEMPORARY
#CCP4I MESSAGE Task completed successfully