TRUNCATE
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### CCP4 6.0: TRUNCATE version 6.0 : 18/11/05##
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User: wgscott Run date: 13/ 3/2006 Run time: 20:02:52
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 one4_2_E3_001 dataset
Data line--- truncate yes
Data line--- nresidue 150
Data line--- PNAME hhtk_e3
Data line--- DNAME w3
Data line--- labout F=F_w3 SIGF=SIGF_w3 DANO=DANO_w3 SIGDANO=SIGDANO_w3
Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /tmp/junk_one4_2_E3_001_scala.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
one4_2_E3
Unspecified
49.7910 69.3207 59.9308 90.0000 111.6630 90.0000
0.92661
* Number of Columns = 9
* Number of Reflections = 9611
* 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)
49.7910 69.3207 59.9308 90.0000 111.6630 90.0000
* Resolution Range :
0.00032 0.20661 ( 55.728 - 2.200 A )
* Sort Order :
1 2 3 4 5
* Space group = 'C2' (number 5)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /sw/share/xtal/ccp4-6.0/lib/data/syminfo.lib
Reciprocal space symmetry:
Space group: "C 1 2 1" Point group: "PG2" Laue group: "2/m"
Reference asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))"
(change of basis may be applied)
Spacegroup 5 "C 1 2 1"
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,+k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,-k,+l
Cell Dimensions: 49.79 69.32 59.93 90.00 111.66 90.00
Output MTZ File
--- CIF Dictionary loaded ---
Logical name: "MMCIFDIC", full name "/sw/share/xtal/ccp4-6.0/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 "/Users/wgscott/DepositFiles/hhtk_e3/w3.truncate"
--- CIF opened for output ---
The file has been initialised with no data blocks.
New data block "data_hhtk_e3[w3]" created for logical unit "DEPOSITFILE"
Width of bin : 0.0034
Number of bins : 60
Limits on H,K,L.. -22 to 22 0 to 31 0 to 27
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0035
Number of bins: 59
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0036
Number of bins: 58
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0036
Number of bins: 57
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0037
Number of bins: 56
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0038
Number of bins: 55
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0038
Number of bins: 54
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0039
Number of bins: 53
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0040
Number of bins: 52
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0040
Number of bins: 51
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0041
Number of bins: 50
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0042
Number of bins: 49
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0043
Number of bins: 48
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0044
Number of bins: 47
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0045
Number of bins: 46
Resolution limits in As = 55.73 2.20
as 4sinsq/lsq = 0.00032 0.20661
Resolution limits used for scaling in As = 4.00 2.20
as 4sinsq/lsq = 0.06250 0.20661
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /sw/share/xtal/ccp4-6.0/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 750 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 203 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 225 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 1200 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 = 9512
unit cell volume = 192244.2
F000 = 35684.0
fraction of unit cell occupied by atoms = 0.495 =====
starting resolution = 55.73
finishing resolution = 2.20
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 9611 reflections were included in the Wilson plot
1
1 |
| *
-15+ *
| * *
| *
| * * * *
| * * * * * * *
| * * *
| * * *
-20+
| *
|
|
|
|
|
| *
-25+
|
| *
|
| *
l |
o |
g -30+
( | *
F |
P |
s | *
q | *
/ |
M -35+
n | *
( |
f | *
f |
) | * *
) |
-40+ *
|
| *
* | * *
1 |
0 | *
* |
* -45+ * *
1 | * *
| * *
|
| *
|
| *
-50+
|
+--+----------+----------+----------+----------+---------+----------+----------+----------+----------+----------+--------
0 2 4 6 8 10 12 14 16 18 20
4*sinsq/lambdasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 15 - 46
Resolution range: 3.9108 2.2123
LSQ Line Gradient = -53.643871
Uncertainty in Gradient = 0.2220E+01
X Intercept = 0.2737E+00
Uncertainty in Intercept = 0.1566E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 53.644 SCALE = 0.76058
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 53.6:
$GRAPHS: Wilson plot -Suggested Bfactor 53.6: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 41 78 204270. 0.0034 17.22 30811 -1.89158 16195 -2.53471
2 93 117 199624. 0.0071 11.86 44404 -1.50311 35296 -1.73268
3 137 151 193972. 0.0115 9.32 47687 -1.40305 43266 -1.50035
4 192 194 187201. 0.0160 7.91 39001 -1.56859 38599 -1.57896
5 201 201 181731. 0.0206 6.96 30819 -1.77438 30819 -1.77438
6 204 216 176932. 0.0249 6.33 30957 -1.74318 29237 -1.80033
7 244 253 171147. 0.0294 5.83 28835 -1.78094 27809 -1.81716
8 252 254 166087. 0.0341 5.42 35111 -1.55399 34835 -1.56190
9 270 276 161816. 0.0385 5.10 29527 -1.70117 28885 -1.72315
10 277 279 157410. 0.0429 4.83 23076 -1.92007 22910 -1.92726
11 312 318 152790. 0.0473 4.60 22251 -1.92668 21831 -1.94573
12 301 303 148795. 0.0518 4.39 25260 -1.77335 25093 -1.77997
13 334 346 144981. 0.0563 4.21 28840 -1.61484 27840 -1.65014
14 352 352 140647. 0.0609 4.05 24358 -1.75339 24358 -1.75339
15 329 331 137147. 0.0654 3.91 25401 -1.68625 25248 -1.69231
16 402 404 133791. 0.0698 3.78 23728 -1.72963 23610 -1.73459
17 364 366 130097. 0.0745 3.66 24591 -1.66589 24457 -1.67137
18 382 382 126858. 0.0790 3.56 20252 -1.83481 20252 -1.83481
19 429 433 123959. 0.0834 3.46 21152 -1.76822 20957 -1.77750
20 376 380 120873. 0.0879 3.37 18978 -1.85147 18778 -1.86205
21 418 418 117765. 0.0924 3.29 21096 -1.71960 21096 -1.71960
22 438 438 115392. 0.0967 3.22 18352 -1.83860 18352 -1.83860
23 409 411 112648. 0.1012 3.14 14407 -2.05656 14337 -2.06144
24 478 482 109780. 0.1057 3.08 9671 -2.42938 9590 -2.43772
25 462 464 107369. 0.1103 3.01 7181 -2.70487 7150 -2.70919
26 478 480 105121. 0.1148 2.95 6283 -2.81734 6256 -2.82151
27 439 439 102670. 0.1192 2.90 4623 -3.10056 4623 -3.10056
28 492 494 100440. 0.1237 2.84 3731 -3.29287 3716 -3.29693
29 506 506 98430. 0.1281 2.79 3438 -3.35456 3438 -3.35456
30 504 504 96209. 0.1327 2.75 2735 -3.56046 2735 -3.56046
31 488 490 94217. 0.1370 2.70 2316 -3.70584 2306 -3.70993
32 535 535 92344. 0.1416 2.66 1911 -3.87814 1911 -3.87814
33 538 544 90375. 0.1462 2.62 1848 -3.88991 1828 -3.90100
34 552 554 88444. 0.1507 2.58 1577 -4.02684 1571 -4.03045
35 488 490 86741. 0.1551 2.54 1393 -4.13177 1387 -4.13586
36 532 534 85121. 0.1595 2.50 1263 -4.21062 1258 -4.21438
37 623 623 83335. 0.1640 2.47 1192 -4.24717 1192 -4.24717
38 556 558 81744. 0.1686 2.44 873 -4.53913 870 -4.54272
39 530 530 80340. 0.1730 2.40 913 -4.47715 913 -4.47715
40 582 582 78735. 0.1775 2.37 992 -4.37432 992 -4.37432
41 608 610 77237. 0.1819 2.34 792 -4.58002 789 -4.58330
42 591 591 75914. 0.1864 2.32 731 -4.64239 731 -4.64239
43 594 596 74575. 0.1909 2.29 639 -4.75949 637 -4.76285
44 612 614 73125. 0.1955 2.26 699 -4.65064 696 -4.65391
45 594 594 71879. 0.2000 2.24 743 -4.57222 743 -4.57222
46 670 676 70687. 0.2043 2.21 511 -4.92950 507 -4.93841
$$
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00032 0.00481 14.42 15038.6 741.4 21 40
2 0.00481 0.00929 10.37 21965.8 841.2 47 59
3 0.00929 0.01378 8.52 23670.9 887.2 69 76
4 0.01378 0.01826 7.40 19500.5 740.6 96 97
5 0.01826 0.02274 6.63 15333.4 497.4 101 101
6 0.02274 0.02723 6.06 15478.4 525.2 102 108
7 0.02723 0.03171 5.62 14417.4 532.4 122 127
8 0.03171 0.03620 5.26 17555.5 663.0 126 127
9 0.03620 0.04068 4.96 14763.3 522.7 135 138
10 0.04068 0.04517 4.71 11496.4 410.9 139 140
11 0.04517 0.04965 4.49 11125.5 395.4 156 159
12 0.04965 0.05414 4.30 12588.2 438.5 151 152
13 0.05414 0.05862 4.13 14419.9 510.3 167 173
14 0.05862 0.06311 3.98 12179.1 427.8 176 176
15 0.06311 0.06759 3.85 12662.1 446.1 165 166
16 0.06759 0.07208 3.72 11863.9 413.2 201 202
17 0.07208 0.07656 3.61 12295.7 429.2 182 183
18 0.07656 0.08104 3.51 10126.1 344.2 191 191
19 0.08104 0.08553 3.42 10551.4 406.2 215 217
20 0.08553 0.09001 3.33 9488.9 328.2 188 190
21 0.09001 0.09450 3.25 10548.1 401.4 209 209
22 0.09450 0.09898 3.18 9176.0 325.2 219 219
23 0.09898 0.10347 3.11 7185.9 261.1 205 206
24 0.10347 0.10795 3.04 4835.3 188.0 239 241
25 0.10795 0.11244 2.98 3590.4 148.4 231 232
26 0.11244 0.11692 2.92 3141.3 143.0 239 240
27 0.11692 0.12141 2.87 2306.0 116.0 220 220
28 0.12141 0.12589 2.82 1865.5 101.9 246 247
29 0.12589 0.13038 2.77 1718.8 98.0 253 253
30 0.13038 0.13486 2.72 1367.4 90.7 252 252
31 0.13486 0.13934 2.68 1157.9 85.1 244 245
32 0.13934 0.14383 2.64 953.5 79.7 268 268
33 0.14383 0.14831 2.60 924.0 79.9 269 272
34 0.14831 0.15280 2.56 788.5 78.1 276 277
35 0.15280 0.15728 2.52 696.3 75.4 244 245
36 0.15728 0.16177 2.49 631.5 74.9 266 267
37 0.16177 0.16625 2.45 595.1 76.3 312 312
38 0.16625 0.17074 2.42 436.6 73.9 278 279
39 0.17074 0.17522 2.39 456.6 74.3 265 265
40 0.17522 0.17971 2.36 495.9 76.0 291 291
41 0.17971 0.18419 2.33 396.0 76.3 304 305
42 0.18419 0.18867 2.30 365.1 76.8 296 296
43 0.18867 0.19316 2.28 319.6 76.7 297 298
44 0.19316 0.19764 2.25 349.4 82.7 306 307
45 0.19764 0.20213 2.22 371.4 85.2 297 297
46 0.20213 0.20661 2.20 255.5 86.4 335 338
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 0.00032 14.42 21 18.4 22.8 18.4 22.8 19.1 21.3 20.3 0.0 17.6 21.6 17.6 21.6 19.1 21.3 17.6 21.6
2 0.00481 10.37 47 27.3 31.0 27.3 31.0 29.6 27.6 28.6 0.0 29.1 28.0 29.1 28.0 29.6 27.6 29.1 28.0
3 0.00929 8.52 69 28.5 31.0 28.5 31.0 29.8 29.7 29.7 0.0 29.2 30.2 29.2 30.2 29.8 29.7 29.2 30.2
4 0.01378 7.40 96 28.5 31.4 28.5 31.4 29.4 30.3 29.8 0.0 29.7 29.9 29.7 29.9 29.4 30.3 29.7 29.9
5 0.01826 6.63 101 31.3 32.7 31.3 32.7 32.5 31.4 32.0 0.0 32.5 31.4 32.5 31.4 32.5 31.4 32.5 31.4
6 0.02274 6.06 102 28.4 29.5 28.4 29.5 29.2 28.9 29.0 0.0 29.4 28.6 29.4 28.6 29.2 28.9 29.4 28.6
7 0.02723 5.62 122 26.6 28.1 26.6 28.1 26.5 28.0 27.3 0.0 27.3 27.2 27.3 27.2 26.5 28.0 27.3 27.2
8 0.03171 5.26 126 27.1 29.2 27.1 29.2 28.0 28.2 28.1 0.0 28.4 27.9 28.4 27.9 28.0 28.2 28.4 27.9
9 0.03620 4.96 135 27.7 28.0 27.7 28.0 27.2 28.6 27.9 0.0 27.8 27.9 27.8 27.9 27.2 28.6 27.8 27.9
10 0.04068 4.71 139 25.6 29.4 25.6 29.4 26.9 27.4 27.2 0.0 27.1 27.4 27.1 27.4 26.9 27.4 27.1 27.4
11 0.04517 4.49 156 26.6 27.5 26.6 27.5 27.8 26.1 27.0 0.0 26.2 27.7 26.2 27.7 27.8 26.1 26.2 27.7
12 0.04965 4.30 151 28.5 28.4 28.5 28.4 28.2 28.6 28.4 0.0 27.5 29.4 27.5 29.4 28.2 28.6 27.5 29.4
13 0.05414 4.13 167 26.8 27.0 26.8 27.0 28.0 25.6 26.9 0.0 26.4 27.3 26.4 27.3 28.0 25.6 26.4 27.3
14 0.05862 3.98 176 25.2 28.5 25.2 28.5 26.1 27.4 26.8 0.0 26.7 26.8 26.7 26.8 26.1 27.4 26.7 26.8
15 0.06311 3.85 165 26.4 26.6 26.4 26.6 26.7 26.4 26.5 0.0 26.4 26.6 26.4 26.6 26.7 26.4 26.4 26.6
16 0.06759 3.72 201 25.7 26.5 25.7 26.5 25.7 26.5 26.1 0.0 26.2 26.0 26.2 26.0 25.7 26.5 26.2 26.0
17 0.07208 3.61 182 24.4 25.9 24.4 25.9 25.6 24.5 25.1 0.0 24.7 25.6 24.7 25.6 25.6 24.5 24.7 25.6
18 0.07656 3.51 191 24.0 25.5 24.0 25.5 24.7 24.8 24.7 0.0 23.6 25.8 23.6 25.8 24.7 24.8 23.6 25.8
19 0.08104 3.42 215 24.2 24.7 24.2 24.7 25.1 23.8 24.4 0.0 24.7 24.2 24.7 24.2 25.1 23.8 24.7 24.2
20 0.08553 3.33 188 24.4 24.0 24.4 24.0 24.0 24.4 24.2 0.0 24.7 23.7 24.7 23.7 24.0 24.4 24.7 23.7
21 0.09001 3.25 209 22.6 23.4 22.6 23.4 22.4 23.6 23.0 0.0 23.7 22.3 23.7 22.3 22.4 23.6 23.7 22.3
22 0.09450 3.18 219 23.2 23.7 23.2 23.7 22.9 24.0 23.5 0.0 22.8 24.1 22.8 24.1 22.9 24.0 22.8 24.1
23 0.09898 3.11 205 22.1 22.9 22.1 22.9 22.2 22.7 22.5 0.0 21.6 23.3 21.6 23.3 22.2 22.7 21.6 23.3
24 0.10347 3.04 239 20.2 21.5 20.2 21.5 21.0 20.5 20.8 0.0 20.2 21.4 20.2 21.4 21.0 20.5 20.2 21.4
25 0.10795 2.98 231 18.9 19.5 18.9 19.5 18.4 19.9 19.2 0.0 19.9 18.4 19.9 18.4 18.4 19.9 19.9 18.4
26 0.11244 2.92 239 16.7 18.2 16.7 18.2 16.8 18.1 17.4 0.0 17.6 17.3 17.6 17.3 16.8 18.1 17.6 17.3
27 0.11692 2.87 220 16.1 16.9 16.1 16.9 17.2 15.8 16.5 0.0 15.1 17.9 15.1 17.9 17.2 15.8 15.1 17.9
28 0.12141 2.82 246 13.9 16.2 13.9 16.2 15.3 14.7 15.0 0.0 14.3 15.6 14.3 15.6 15.3 14.7 14.3 15.6
29 0.12589 2.77 253 14.6 14.2 14.6 14.2 14.1 14.7 14.4 0.0 14.5 14.4 14.5 14.4 14.1 14.7 14.5 14.4
30 0.13038 2.72 252 12.7 12.6 12.7 12.6 11.7 13.6 12.7 0.0 13.3 11.9 13.3 11.9 11.7 13.6 13.3 11.9
31 0.13486 2.68 244 11.6 12.4 11.6 12.4 11.5 12.4 12.0 0.0 12.3 11.7 12.3 11.7 11.5 12.4 12.3 11.7
32 0.13934 2.64 268 10.5 10.4 10.5 10.4 10.3 10.7 10.5 0.0 9.6 11.4 9.6 11.4 10.3 10.7 9.6 11.4
33 0.14383 2.60 269 10.2 10.7 10.2 10.7 10.1 10.8 10.4 0.0 10.4 10.5 10.4 10.5 10.1 10.8 10.4 10.5
34 0.14831 2.56 276 8.4 9.3 8.4 9.3 9.2 8.4 8.8 0.0 9.0 8.7 9.0 8.7 9.2 8.4 9.0 8.7
35 0.15280 2.52 244 8.1 8.4 8.1 8.4 8.3 8.3 8.3 0.0 8.7 7.9 8.7 7.9 8.3 8.3 8.7 7.9
36 0.15728 2.49 266 7.8 7.4 7.8 7.4 7.9 7.4 7.6 0.0 7.7 7.5 7.7 7.5 7.9 7.4 7.7 7.5
37 0.16177 2.45 312 6.4 7.5 6.4 7.5 6.8 7.1 7.0 0.0 6.7 7.2 6.7 7.2 6.8 7.1 6.7 7.2
38 0.16625 2.42 278 5.4 6.0 5.4 6.0 5.8 5.5 5.7 0.0 5.6 5.7 5.6 5.7 5.8 5.5 5.6 5.7
39 0.17074 2.39 265 6.1 5.6 6.1 5.6 6.2 5.5 5.9 0.0 6.2 5.6 6.2 5.6 6.2 5.5 6.2 5.6
40 0.17522 2.36 291 5.9 6.2 5.9 6.2 6.2 5.9 6.0 0.0 6.2 5.9 6.2 5.9 6.2 5.9 6.2 5.9
41 0.17971 2.33 304 5.4 4.8 5.4 4.8 4.8 5.4 5.1 0.0 5.0 5.2 5.0 5.2 4.8 5.4 5.0 5.2
42 0.18419 2.30 296 4.7 4.3 4.7 4.3 4.7 4.4 4.5 0.0 4.8 4.2 4.8 4.2 4.7 4.4 4.8 4.2
43 0.18867 2.28 297 4.4 3.7 4.4 3.7 3.8 4.3 4.1 0.0 3.8 4.4 3.8 4.4 3.8 4.3 3.8 4.4
44 0.19316 2.25 306 3.9 4.4 3.9 4.4 4.0 4.4 4.1 0.0 3.8 4.5 3.8 4.5 4.0 4.4 3.8 4.5
45 0.19764 2.22 297 4.3 4.4 4.3 4.4 4.7 4.1 4.4 0.0 4.2 4.5 4.2 4.5 4.7 4.1 4.2 4.5
46 0.20213 2.20 335 3.0 3.0 3.0 3.0 3.1 2.9 3.0 0.0 3.3 2.7 3.3 2.7 3.1 2.9 3.3 2.7
Totals: 9611 14.9 15.4 14.9 15.4 15.1 15.2 15.2 0.0 15.1 15.2 15.1 15.2 15.1 15.2 15.1 15.2
Amplitudes will be scaled by 0.872 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_one4_2_E3_001_trunc.mtz
* Title:
one4_2_E3_001 dataset
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Unspecified
one4_2_E3
Unspecified
49.7910 69.3207 59.9308 90.0000 111.6630 90.0000
0.92661
* Number of Columns = 18
* Number of Reflections = 9611
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_w3 SIGF_w3 DANO_w3 SIGDANO_w3 F(+) SIGF(+) F(-) SIGF(-) ISYM
* Column Types :
H H H J Q K M K M F Q D Q G L G L Y
* Associated datasets :
0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
49.7910 69.3207 59.9308 90.0000 111.6630 90.0000
* Resolution Range :
0.00032 0.20661 ( 55.728 - 2.200 A )
* Sort Order :
1 2 3 4 5
* Space group = 'C2' (number 5)
Number of reflections input = 9611
Number of terms output = 9611
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) :
9183 8.6 17.7 26.9 35.2 42.4 48.8 54.4 59.5 64.3 68.1 2.58 13.89 120.28 0.54 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) :
428 23.1 32.7 37.9 45.6 50.9 54.4 58.4 61.2 65.0 66.8 2.79 11.47 59.46 21.74 0.03
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 9611 10244.67 434.40 23.58 15.16 61.60 2.36 26.09 30.22
Minimum F = 0.659
with SD = 0.328
Maximum F = 658.837
with SD = 18.415
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: 53.20 56.41 83.76 62.26
$TEXT:Warning: $$ comment $$
WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid ***
$$
number A-AX reflections less than 30.0 degrees from dir1 5300
number B-AX reflections less than 30.0 degrees from dir2 5028
number C-AX reflections less than 30.0 degrees from dir3 5340
number overall reflections 38444
TRUNCATE: Normal termination
Times: User: 0.3s System: 0.0s Elapsed: 0:00