TRUNCATE
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### CCP4 6.0: TRUNCATE version 6.0 : 14/06/06##
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User: stella Run date: 2/ 6/2008 Run time: 14:17:26
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.
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--- truncate yes
Data line--- anomalous no
Data line--- resolution 100 1.7
Data line--- nresidue 460
Data line--- labout F=Ff9ud SIGF=SIGFf9ud
Data line--- falloff yes
Data line--- end
Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: mosflm1-scala1.mtz
* Title:
.
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Unspecified
f9u-2_MS_2
Unspecified
69.4814 80.1039 99.1347 90.0000 90.0000 90.0000
0.96980
* Number of Columns = 9
* Number of Reflections = 61231
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Column Types :
H H H J Q K M K M
* Associated datasets :
0 0 0 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
69.4814 80.1039 99.1347 90.0000 90.0000 90.0000
* Resolution Range :
0.00036 0.34601 ( 52.486 - 1.700 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P212121' (number 19)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/progs/ccp4/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: 69.48 80.10 99.13 90.00 90.00 90.00
Output MTZ File
--- CIF Dictionary loaded ---
Logical name: "MMCIFDIC", full name "/home/progs/ccp4/ccp4-6.0.2/lib/cif_mmdic.lib"
Information from DICTIONARY category:
Title: mmcif_std.dic Version: 2.0.09 Datablock id: mmcif_std.dic
--- Opening CIF ---
Logical name: "DEPOSITFILE", full name "/home/stella/DepositFiles/Unspecified/Unspecified.truncate"
--- CIF opened for output ---
The file has been initialised with no data blocks.
New data block "data_Unspecified[Unspecified]" created for logical unit "DEPOSITFILE"
Width of bin : 0.0058
Number of bins : 60
Limits on H,K,L.. 0 to 40 0 to 47 0 to 58
Resolution limits in As = 100.00 1.70
as 4sinsq/lsq = 0.00010 0.34602
Resolution limits used for scaling in As = 4.00 1.70
as 4sinsq/lsq = 0.06250 0.34602
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /home/progs/ccp4/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 2300 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 621 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 690 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 3680 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 = 29164
unit cell volume = 551757.1
F000 = 109388.0
fraction of unit cell occupied by atoms = 0.529 =====
starting resolution = 100.00
finishing resolution = 1.70
resolution increment for plotting = 0.01
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 61231 reflections were included in the Wilson plot
1
1 |
| *
| * *
-20+ *
| *
| *
| *
| *
|
| *
-25+ * * *
| *
| *
| *
| * *
|
| *
-30+ *
| *
|
| *
| *
l | *
o | *
g -35+ *
( | * *
F | * *
P |
s | * * * * *
q | * * * * *
/ | *
M -40+ *
n | * *
( | *
f | *
f |
) | *
) -45+ *
|
| *
| *
* |
1 | *
0 | * *
* -50+ * *
* |
1 | *
|
| **
|
| * *
-55+ *
|
|
+---+---------------+---------------+---------------+---------------+---------------+---------------+---------------+----
0 5 10 15 20 25 30 35
4*sinsq/lambdasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 12 - 60
Resolution range: 3.8804 1.7070
LSQ Line Gradient = -21.875885
Uncertainty in Gradient = 0.6303E+00
X Intercept = -0.1679E+01
Uncertainty in Intercept = 0.6946E-01
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 21.876 SCALE = 5.36235
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 0.00010 0.00587 13.06 19134.5 1069.9 124 173
2 0.00587 0.01163 9.27 40189.1 1949.5 217 279
3 0.01163 0.01740 7.58 47837.7 2121.8 309 338
4 0.01740 0.02316 6.57 40630.3 1625.4 402 403
5 0.02316 0.02893 5.88 32807.6 1105.8 445 444
6 0.02893 0.03469 5.37 44388.7 1486.2 485 489
7 0.03469 0.04046 4.97 59013.3 2158.9 529 528
8 0.04046 0.04622 4.65 75074.3 2637.1 570 574
9 0.04622 0.05199 4.39 75330.0 3022.0 571 593
10 0.05199 0.05775 4.16 69790.5 2661.8 625 635
11 0.05775 0.06352 3.97 59640.3 2083.4 662 665
12 0.06352 0.06928 3.80 54368.1 1914.3 680 678
13 0.06928 0.07505 3.65 44029.4 1509.0 713 711
14 0.07505 0.08081 3.52 39883.7 1406.7 767 767
15 0.08081 0.08658 3.40 34906.4 1228.5 764 762
16 0.08658 0.09235 3.29 30686.5 1064.8 773 775
17 0.09235 0.09811 3.19 26879.3 950.5 822 820
18 0.09811 0.10388 3.10 21400.4 792.7 843 845
19 0.10388 0.10964 3.02 18366.9 685.5 858 862
20 0.10964 0.11541 2.94 16293.5 623.9 882 880
21 0.11541 0.12117 2.87 14369.8 570.2 923 923
22 0.12117 0.12694 2.81 11916.0 491.7 923 922
23 0.12694 0.13270 2.75 11206.5 480.0 943 941
24 0.13270 0.13847 2.69 9782.3 435.1 958 958
25 0.13847 0.14423 2.63 8504.6 404.0 1001 1000
26 0.14423 0.15000 2.58 7611.1 375.2 977 976
27 0.15000 0.15576 2.53 7156.5 371.3 1049 1047
28 0.15576 0.16153 2.49 6607.2 361.1 1039 1039
29 0.16153 0.16730 2.44 6325.8 356.9 1064 1066
30 0.16730 0.17306 2.40 5316.7 330.7 1065 1063
31 0.17306 0.17883 2.36 5317.6 340.2 1083 1082
32 0.17883 0.18459 2.33 5350.0 346.1 1121 1122
33 0.18459 0.19036 2.29 5182.6 345.3 1145 1144
34 0.19036 0.19612 2.26 4660.3 332.2 1134 1133
35 0.19612 0.20189 2.23 4434.7 346.9 1160 1163
36 0.20189 0.20765 2.19 4685.0 372.1 1179 1178
37 0.20765 0.21342 2.16 4180.2 358.0 1148 1149
38 0.21342 0.21918 2.14 4014.5 375.0 1235 1239
39 0.21918 0.22495 2.11 4039.0 379.5 1220 1220
40 0.22495 0.23071 2.08 3984.9 383.7 1248 1249
41 0.23071 0.23648 2.06 3524.6 381.0 1230 1233
42 0.23648 0.24224 2.03 3225.7 378.0 1301 1302
43 0.24224 0.24801 2.01 3059.3 378.3 1256 1258
44 0.24801 0.25378 1.99 2709.3 367.3 1273 1275
45 0.25378 0.25954 1.96 2547.0 364.0 1318 1320
46 0.25954 0.26531 1.94 2069.5 357.7 1342 1346
47 0.26531 0.27107 1.92 1934.2 353.6 1352 1353
48 0.27107 0.27684 1.90 1599.4 357.3 1350 1354
49 0.27684 0.28260 1.88 1522.5 345.6 1361 1367
50 0.28260 0.28837 1.86 1292.0 349.4 1356 1355
51 0.28837 0.29413 1.84 1206.1 354.7 1393 1397
52 0.29413 0.29990 1.83 1121.2 346.5 1402 1408
53 0.29990 0.30566 1.81 1058.6 360.1 1440 1445
54 0.30566 0.31143 1.79 988.6 347.5 1418 1424
55 0.31143 0.31719 1.78 893.6 364.4 1440 1441
56 0.31719 0.32296 1.76 741.8 346.5 1466 1482
57 0.32296 0.32872 1.74 713.1 348.8 1412 1423
58 0.32872 0.33449 1.73 620.6 353.4 1492 1507
59 0.33449 0.34026 1.71 582.6 353.8 1488 1504
60 0.34026 0.34602 1.70 551.3 361.0 1485 1512
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 0.00010 13.06 124 19.1 21.1 18.2 21.7 18.3 21.9 18.9 21.0 20.3 19.5 20.8 19.0 20.1 19.8 20.2 19.8
2 0.00587 9.27 217 23.6 26.2 24.1 25.4 23.1 26.6 24.1 25.4 24.3 25.2 24.8 24.7 24.9 24.6 23.6 25.1
3 0.01163 7.58 309 26.4 27.7 25.9 28.2 26.0 28.1 27.0 27.0 27.1 26.9 27.0 27.0 27.1 26.9 27.1 27.0
4 0.01740 6.57 402 27.4 30.0 28.2 29.2 27.9 29.5 28.5 28.9 28.7 28.7 28.7 28.7 28.5 28.9 28.5 28.8
5 0.02316 5.88 445 28.2 30.6 28.6 30.2 29.0 29.8 29.1 29.6 29.3 29.5 29.0 29.8 29.6 29.2 28.6 29.6
6 0.02893 5.37 485 29.0 31.3 29.5 30.8 29.7 30.5 29.7 30.5 29.7 30.5 30.3 29.9 29.9 30.3 29.5 30.3
7 0.03469 4.97 529 29.7 30.3 29.3 30.8 29.5 30.6 29.7 30.4 30.3 29.7 30.2 29.9 30.0 30.1 30.1 30.0
8 0.04046 4.65 570 29.6 31.3 29.8 31.1 30.0 30.8 30.1 30.7 30.5 30.3 30.5 30.3 30.6 30.2 30.3 30.4
9 0.04622 4.39 571 26.3 27.0 26.2 27.1 26.3 27.0 27.0 26.3 26.8 26.4 26.4 26.8 26.8 26.5 26.9 26.5
10 0.05199 4.16 625 26.4 28.0 27.0 27.3 26.8 27.5 26.7 27.6 27.2 27.1 27.3 26.9 27.2 27.1 27.0 27.2
11 0.05775 3.97 662 27.2 28.2 27.0 28.5 27.2 28.2 28.0 27.4 27.7 27.7 27.9 27.6 27.9 27.5 28.1 27.6
12 0.06352 3.80 680 26.3 27.7 26.6 27.4 26.5 27.5 27.4 26.6 27.0 27.1 27.4 26.6 27.1 27.0 27.8 26.8
13 0.06928 3.65 713 26.5 27.8 26.5 27.8 26.9 27.4 27.6 26.6 27.3 27.0 27.0 27.3 27.2 27.1 27.6 27.0
14 0.07505 3.52 767 26.9 26.8 26.4 27.3 26.9 26.8 26.8 26.9 27.0 26.7 26.9 26.8 27.0 26.7 27.0 26.8
15 0.08081 3.40 764 25.3 26.8 26.1 26.0 25.4 26.8 26.0 26.0 26.6 25.5 26.1 26.0 25.9 26.2 26.7 25.8
16 0.08658 3.29 773 25.7 26.7 25.5 26.9 26.1 26.3 26.0 26.3 25.9 26.5 26.3 26.1 26.3 26.1 25.9 26.3
17 0.09235 3.19 822 25.5 25.4 25.2 25.7 24.6 26.4 25.5 25.4 25.5 25.4 25.7 25.2 25.5 25.4 25.9 25.3
18 0.09811 3.10 843 22.8 24.7 23.5 23.9 23.4 23.9 23.7 23.6 23.6 23.8 23.8 23.5 23.8 23.5 23.8 23.7
19 0.10388 3.02 858 23.3 23.8 22.7 24.4 23.1 24.0 23.1 24.0 23.8 23.3 23.0 24.1 23.6 23.5 22.8 23.8
20 0.10964 2.94 882 22.4 22.8 22.2 23.0 22.7 22.6 22.4 22.8 23.2 22.0 22.7 22.6 22.8 22.5 23.1 22.5
21 0.11541 2.87 923 21.2 22.4 21.4 22.2 21.6 22.0 22.0 21.6 21.2 22.4 22.0 21.7 22.3 21.3 21.6 21.9
22 0.12117 2.81 923 19.6 21.0 19.9 20.7 20.3 20.2 20.2 20.3 20.5 20.0 20.5 20.1 19.8 20.7 20.7 20.2
23 0.12694 2.75 943 19.4 19.7 19.7 19.4 19.4 19.6 19.1 19.9 20.3 18.8 19.6 19.5 19.7 19.4 19.9 19.4
24 0.13270 2.69 958 19.1 18.9 19.1 18.9 18.3 19.7 19.2 18.8 19.3 18.6 19.0 18.9 18.9 19.1 19.6 18.8
25 0.13847 2.63 1001 16.9 18.0 17.2 17.7 17.3 17.6 16.9 18.0 17.6 17.4 17.3 17.7 17.4 17.5 16.8 17.7
26 0.14423 2.58 977 16.9 17.3 16.9 17.3 17.0 17.2 17.3 16.9 16.9 17.3 17.3 16.9 17.8 16.5 17.3 17.0
27 0.15000 2.53 1049 16.8 16.2 16.4 16.7 15.9 17.1 16.5 16.5 16.5 16.5 16.4 16.6 16.7 16.3 16.3 16.6
28 0.15576 2.49 1039 15.2 16.0 15.3 15.8 15.3 15.8 15.5 15.6 15.9 15.2 15.3 15.8 15.4 15.8 15.6 15.6
29 0.16153 2.44 1064 15.0 15.3 15.2 15.1 15.3 15.0 15.1 15.2 14.9 15.4 14.9 15.4 15.1 15.2 14.6 15.4
30 0.16730 2.40 1065 13.3 14.1 14.1 13.3 13.6 13.8 13.4 14.0 13.8 13.6 14.1 13.3 13.5 13.9 13.8 13.6
31 0.17306 2.36 1083 13.6 13.6 13.3 13.8 13.6 13.5 13.6 13.5 13.7 13.5 13.7 13.4 13.5 13.7 13.8 13.5
32 0.17883 2.33 1121 12.9 13.7 13.4 13.2 13.2 13.5 13.4 13.2 13.1 13.5 13.3 13.3 12.8 13.8 13.2 13.3
33 0.18459 2.29 1145 12.5 13.6 12.9 13.2 13.0 13.1 12.8 13.3 12.6 13.5 13.3 12.8 13.0 13.1 12.6 13.2
34 0.19036 2.26 1134 11.6 12.8 12.2 12.2 12.1 12.2 12.1 12.2 12.2 12.2 11.9 12.4 12.4 12.0 11.8 12.3
35 0.19612 2.23 1160 11.6 11.5 11.7 11.4 11.4 11.8 11.7 11.4 11.5 11.6 11.4 11.7 11.6 11.5 11.5 11.6
36 0.20189 2.19 1179 11.2 12.0 11.4 11.8 11.6 11.5 11.3 11.8 11.7 11.5 11.5 11.6 11.7 11.5 11.4 11.6
37 0.20765 2.16 1148 10.5 10.7 10.7 10.5 10.4 10.8 10.4 10.8 10.4 10.8 10.6 10.5 10.7 10.5 10.3 10.7
38 0.21342 2.14 1235 9.8 10.3 10.2 9.9 10.0 10.0 9.9 10.2 9.8 10.2 9.9 10.2 10.1 10.0 9.5 10.2
39 0.21918 2.11 1220 9.8 10.0 9.9 9.9 10.0 9.7 9.8 10.0 9.9 9.9 9.8 9.9 10.1 9.6 9.8 9.9
40 0.22495 2.08 1248 9.5 9.7 9.2 10.2 9.5 9.7 9.6 9.6 9.2 10.1 9.5 9.7 9.5 9.7 9.0 9.8
41 0.23071 2.06 1230 8.9 9.1 9.2 8.8 9.0 8.9 9.0 9.0 8.9 9.0 8.8 9.1 8.8 9.2 8.7 9.1
42 0.23648 2.03 1301 8.0 8.3 8.1 8.2 8.2 8.1 7.9 8.4 8.3 8.0 8.1 8.2 8.3 8.0 8.1 8.2
43 0.24224 2.01 1256 7.4 8.2 7.9 7.7 7.7 7.9 7.6 8.0 7.8 7.8 7.8 7.8 7.9 7.8 7.7 7.9
44 0.24801 1.99 1273 7.2 7.2 7.2 7.3 7.1 7.3 7.4 7.0 7.3 7.1 7.3 7.1 7.5 6.9 7.5 7.1
45 0.25378 1.96 1318 6.7 7.0 7.2 6.6 6.8 6.9 7.1 6.6 6.8 7.0 6.8 6.9 6.6 7.1 7.0 6.8
46 0.25954 1.94 1342 5.6 6.0 5.8 5.9 5.9 5.7 5.7 5.9 5.9 5.7 5.7 5.9 5.7 5.9 5.7 5.8
47 0.26531 1.92 1352 5.6 5.4 5.5 5.6 5.4 5.7 5.6 5.5 5.5 5.6 5.7 5.4 5.4 5.7 5.7 5.5
48 0.27107 1.90 1350 4.4 5.0 4.6 4.7 4.7 4.7 4.8 4.6 4.7 4.7 4.8 4.5 4.7 4.7 4.9 4.6
49 0.27684 1.88 1361 4.5 4.7 4.6 4.5 4.5 4.6 4.5 4.6 4.6 4.6 4.4 4.7 4.4 4.8 4.4 4.6
50 0.28260 1.86 1356 4.0 3.9 4.0 3.8 4.0 3.8 3.9 3.9 3.9 3.9 4.1 3.8 3.9 4.0 4.1 3.9
51 0.28837 1.84 1393 3.8 3.6 3.7 3.7 3.6 3.8 3.7 3.7 3.6 3.7 3.8 3.6 3.6 3.8 3.7 3.7
52 0.29413 1.83 1402 3.5 3.4 3.3 3.6 3.4 3.5 3.5 3.4 3.5 3.4 3.4 3.5 3.4 3.5 3.5 3.4
53 0.29990 1.81 1440 3.1 3.4 3.1 3.4 3.2 3.3 3.1 3.4 3.3 3.2 3.2 3.3 3.2 3.3 3.1 3.3
54 0.30566 1.79 1418 3.1 3.0 3.0 3.1 3.0 3.0 3.2 2.9 3.1 3.0 2.9 3.1 3.2 2.9 3.1 3.0
55 0.31143 1.78 1440 2.7 2.8 2.7 2.8 2.8 2.8 2.8 2.8 2.8 2.7 2.8 2.7 2.7 2.8 2.9 2.7
56 0.31719 1.76 1466 2.3 2.4 2.3 2.4 2.4 2.3 2.3 2.4 2.2 2.5 2.4 2.3 2.3 2.4 2.2 2.4
57 0.32296 1.74 1412 2.2 2.2 2.3 2.2 2.3 2.2 2.2 2.2 2.2 2.2 2.2 2.3 2.3 2.2 2.2 2.2
58 0.32872 1.73 1492 1.9 2.0 2.0 1.9 1.9 2.0 2.0 1.9 2.0 1.9 1.9 2.0 1.9 2.0 2.0 1.9
59 0.33449 1.71 1488 1.8 1.8 1.9 1.7 1.8 1.9 1.8 1.8 1.8 1.9 1.8 1.8 1.8 1.9 1.7 1.9
60 0.34026 1.70 1485 1.7 1.6 1.7 1.7 1.7 1.6 1.7 1.7 1.7 1.7 1.6 1.8 1.7 1.7 1.6 1.7
Totals: 61231 12.0 12.4 12.1 12.3 12.1 12.3 12.2 12.2 12.2 12.2 12.2 12.2 12.2 12.2 12.2 12.2
Amplitudes will be scaled by 2.316 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: trunc.log
* Title:
From Truncate on the 2/ 6/08
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Unspecified
f9u-2_MS_2
Unspecified
69.4814 80.1039 99.1347 90.0000 90.0000 90.0000
0.96980
* Number of Columns = 7
* Number of Reflections = 61160
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN Ff9ud SIGFf9ud
* Column Types :
H H H J Q F Q
* Associated datasets :
0 0 0 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
69.4814 80.1039 99.1347 90.0000 90.0000 90.0000
* Resolution Range :
0.00036 0.34601 ( 52.488 - 1.700 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P212121' (number 19)
Number of reflections input = 61231
Number of terms output = 61160
Number of terms rejected = 1
( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )
Systematic absences
===================
Systematic absences are OMITTED from output file
h k l F sd
0 0 3 11.46 5.90
0 0 5 7.36 4.95
0 0 7 13.81 9.12
0 0 9 10.64 7.09
0 0 11 17.68 10.65
0 0 13 11.25 7.59
0 0 15 11.33 8.21
0 0 17 25.37 13.90
0 0 19 16.33 10.87
0 0 21 27.41 18.11
0 0 23 13.79 9.90
0 0 25 36.66 21.57
0 0 27 37.14 18.40
0 0 29 25.22 16.87
0 0 31 21.77 15.18
0 0 33 22.40 15.24
0 0 35 27.50 17.83
0 0 37 23.39 15.71
0 0 39 26.08 17.36
0 0 41 29.86 19.14
0 0 43 26.77 17.83
0 0 45 51.81 27.90
0 0 47 23.55 16.65
0 0 49 53.50 28.24
0 0 51 28.96 19.07
0 0 53 43.40 26.11
0 0 55 58.68 29.45
0 0 57 22.87 16.07
0 3 0 7.10 4.31
0 5 0 6.51 4.44
0 7 0 14.96 7.43
0 9 0 9.38 6.32
0 11 0 17.83 9.70
0 13 0 13.27 8.77
0 15 0 16.22 10.39
0 17 0 18.30 11.48
0 19 0 20.42 12.68
0 21 0 21.34 14.02
0 23 0 37.46 20.96
0 25 0 23.56 15.50
0 27 0 26.12 16.61
0 29 0 27.60 17.37
0 31 0 34.25 19.88
0 33 0 48.53 22.67
0 35 0 26.10 17.62
0 37 0 27.03 18.28
0 39 0 31.01 20.26
0 41 0 46.98 26.16
0 43 0 44.19 26.57
0 45 0 32.76 23.58
0 47 0 43.68 26.79
3 0 0 8.96 5.59
5 0 0 7.21 5.03
7 0 0 14.89 8.96
9 0 0 12.75 8.58
11 0 0 32.53 12.46
13 0 0 17.45 11.31
15 0 0 14.23 10.09
17 0 0 14.98 10.64
19 0 0 18.91 13.03
21 0 0 34.79 23.78
23 0 0 29.49 19.56
25 0 0 34.40 21.76
27 0 0 30.18 20.46
29 0 0 31.73 21.53
31 0 0 98.59 25.85
33 0 0 43.45 27.15
35 0 0 33.36 23.53
37 0 0 83.81 32.21
39 0 0 44.89 29.87
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) :
55863 8.6 16.2 23.9 31.2 37.8 43.9 49.3 54.4 59.1 63.3 2.02 6.27 27.03 0.19 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) :
5368 21.6 30.7 38.5 44.6 49.9 54.4 58.6 62.5 65.7 68.3 2.88 13.24 85.32 2.98 0.00
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 61230 11141.91 597.19 18.66 12.20 170.81 9.65 17.71 24.35
Minimum F = 2.130
with SD = 1.012
Maximum F = 1859.219
with SD = 33.817
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: 157.50 179.82 179.76 172.73
number A-AX reflections less than 30.0 degrees from dir1 67288
number B-AX reflections less than 30.0 degrees from dir2 67512
number C-AX reflections less than 30.0 degrees from dir3 68288
number overall reflections 489840
TRUNCATE: Normal termination
Times: User: 1.2s System: 0.0s Elapsed: 0:01