TRUNCATE
###############################################################
###############################################################
###############################################################
### CCP4 6.0: TRUNCATE version 6.0 : 18/11/05##
###############################################################
User: wgscott Run date: 13/ 3/2006 Run time: 20:01:10
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_E2_001 dataset
Data line--- truncate yes
Data line--- nresidue 150
Data line--- PNAME hhtk_bre2
Data line--- DNAME w2
Data line--- labout F=F_w2 SIGF=SIGF_w2 DANO=DANO_w2 SIGDANO=SIGDANO_w2
Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /tmp/junk_one4_2_E2_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_E2
Unspecified
50.0347 69.3557 60.1240 90.0000 111.7923 90.0000
0.92007
* Number of Columns = 9
* Number of Reflections = 9692
* 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)
50.0347 69.3557 60.1240 90.0000 111.7923 90.0000
* Resolution Range :
0.00032 0.20661 ( 55.815 - 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: 50.03 69.36 60.12 90.00 111.79 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_bre2/w2.truncate"
--- CIF opened for output ---
The file has been initialised with no data blocks.
New data block "data_hhtk_bre2[w2]" 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
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0046
Number of bins: 45
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0047
Number of bins: 44
Resolution limits in As = 55.81 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 = 193731.5
F000 = 35684.0
fraction of unit cell occupied by atoms = 0.491 =====
starting resolution = 55.81
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 9692 reflections were included in the Wilson plot
1
1 |
| *
-15+ *
|
|
| * *
| * * * * * *
| * * * * *
| * *
-20+ * * *
| * *
|
|
|
|
|
-25+ *
|
|
|
|
| *
l | *
o -30+
g |
( |
F | *
P |
s |
q | *
/ -35+ *
M |
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 14 - 44
Resolution range: 3.9651 2.2134
LSQ Line Gradient = -52.021534
Uncertainty in Gradient = 0.2249E+01
X Intercept = 0.8954E-01
Uncertainty in Intercept = 0.1578E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 52.022 SCALE = 0.91436
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 52.0:
$GRAPHS: Wilson plot -Suggested Bfactor 52.0: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 49 78 204587. 0.0033 17.43 31340 -1.87610 19688 -2.34099
2 112 129 199355. 0.0074 11.64 46741 -1.45047 40581 -1.59179
3 149 161 192952. 0.0120 9.14 42627 -1.50996 39450 -1.58742
4 204 204 186575. 0.0166 7.76 33357 -1.72158 33357 -1.72158
5 221 221 181003. 0.0215 6.83 26276 -1.92987 26276 -1.92987
6 228 242 174989. 0.0262 6.18 23487 -2.00828 22128 -2.06787
7 248 261 169760. 0.0308 5.70 28717 -1.77689 27287 -1.82798
8 272 278 164798. 0.0356 5.30 28750 -1.74608 28130 -1.76790
9 293 295 159674. 0.0402 4.99 24873 -1.85935 24704 -1.86615
10 308 308 155157. 0.0449 4.72 20351 -2.03131 20351 -2.03131
11 326 328 151167. 0.0494 4.50 20831 -1.98194 20704 -1.98805
12 327 333 146471. 0.0542 4.30 23349 -1.83628 22928 -1.85446
13 378 384 142664. 0.0590 4.12 23929 -1.78541 23555 -1.80116
14 348 350 138641. 0.0636 3.97 21904 -1.84520 21779 -1.85094
15 413 415 134662. 0.0685 3.82 21591 -1.83047 21487 -1.83530
16 372 378 131318. 0.0732 3.70 21427 -1.81296 21087 -1.82896
17 390 390 127727. 0.0778 3.59 21300 -1.79118 21300 -1.79118
18 445 449 124509. 0.0824 3.48 19524 -1.85273 19350 -1.86168
19 404 406 121618. 0.0870 3.39 15724 -2.04571 15646 -2.05064
20 452 452 118057. 0.0919 3.30 19739 -1.78856 19739 -1.78856
21 448 448 115513. 0.0963 3.22 16468 -1.94798 16468 -1.94798
22 451 451 112713. 0.1011 3.15 13674 -2.10932 13674 -2.10932
23 484 486 109813. 0.1057 3.08 8757 -2.52898 8721 -2.53310
24 494 496 107294. 0.1105 3.01 6298 -2.83536 6273 -2.83940
25 518 518 104751. 0.1153 2.95 5730 -2.90579 5730 -2.90579
26 463 463 102197. 0.1200 2.89 4157 -3.20204 4157 -3.20204
27 524 526 100095. 0.1246 2.83 3254 -3.42619 3242 -3.43000
28 524 524 97792. 0.1292 2.78 3104 -3.45001 3104 -3.45001
29 536 536 95611. 0.1340 2.73 2189 -3.77697 2189 -3.77697
30 533 533 93620. 0.1387 2.69 2151 -3.77351 2151 -3.77351
31 538 540 91453. 0.1433 2.64 1766 -3.94726 1759 -3.95097
32 590 594 89586. 0.1480 2.60 1627 -4.00817 1617 -4.01493
33 538 538 87834. 0.1527 2.56 1424 -4.12196 1424 -4.12196
34 574 576 85735. 0.1575 2.52 1258 -4.22179 1254 -4.22527
35 611 613 84128. 0.1622 2.48 1131 -4.30941 1127 -4.31268
36 592 596 82475. 0.1668 2.45 903 -4.51471 897 -4.52144
37 552 552 80734. 0.1714 2.42 902 -4.49464 902 -4.49464
38 610 610 79273. 0.1761 2.38 892 -4.48676 892 -4.48676
39 646 650 77653. 0.1808 2.35 819 -4.55149 814 -4.55767
40 621 621 76139. 0.1855 2.32 724 -4.65559 724 -4.65559
41 620 622 74817. 0.1902 2.29 633 -4.77179 631 -4.77501
42 638 640 73260. 0.1949 2.26 714 -4.63108 712 -4.63421
43 632 632 71935. 0.1996 2.24 676 -4.66795 676 -4.66795
44 696 698 70741. 0.2041 2.21 507 -4.93905 505 -4.94192
$$
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00032 0.00501 14.13 15356.6 710.6 25 40
2 0.00501 0.00970 10.15 23370.3 930.6 56 65
3 0.00970 0.01439 8.34 21171.3 758.2 75 81
4 0.01439 0.01907 7.24 16678.3 577.2 102 102
5 0.01907 0.02376 6.49 13078.7 382.5 111 111
6 0.02376 0.02845 5.93 11743.5 385.9 114 121
7 0.02845 0.03314 5.49 14358.6 478.8 124 131
8 0.03314 0.03783 5.14 14375.1 467.5 136 139
9 0.03783 0.04252 4.85 12394.3 400.4 147 148
10 0.04252 0.04720 4.60 10175.5 337.1 154 154
11 0.04720 0.05189 4.39 10415.6 337.7 163 164
12 0.05189 0.05658 4.20 11638.8 369.1 164 167
13 0.05658 0.06127 4.04 11964.4 388.8 189 192
14 0.06127 0.06596 3.89 10952.1 359.8 174 175
15 0.06596 0.07065 3.76 10769.6 334.6 207 208
16 0.07065 0.07533 3.64 10713.7 329.9 186 189
17 0.07533 0.08002 3.54 10650.1 323.4 195 195
18 0.08002 0.08471 3.44 9740.1 331.9 223 225
19 0.08471 0.08940 3.34 7862.0 252.8 202 203
20 0.08940 0.09409 3.26 9869.6 343.0 226 226
21 0.09409 0.09877 3.18 8233.9 264.9 224 224
22 0.09877 0.10346 3.11 6822.0 229.2 226 226
23 0.10346 0.10815 3.04 4378.3 157.6 242 243
24 0.10815 0.11284 2.98 3149.0 120.8 247 248
25 0.11284 0.11753 2.92 2865.2 118.0 259 259
26 0.11753 0.12222 2.86 2074.2 96.3 232 232
27 0.12222 0.12690 2.81 1627.1 84.6 262 263
28 0.12690 0.13159 2.76 1552.2 84.2 262 262
29 0.13159 0.13628 2.71 1094.4 72.0 268 268
30 0.13628 0.14097 2.66 1073.3 71.7 267 267
31 0.14097 0.14566 2.62 882.9 69.1 269 270
32 0.14566 0.15035 2.58 813.7 66.5 295 297
33 0.15035 0.15503 2.54 712.0 64.9 269 269
34 0.15503 0.15972 2.50 629.0 64.3 287 288
35 0.15972 0.16441 2.47 564.5 64.6 306 307
36 0.16441 0.16910 2.43 451.4 63.1 296 298
37 0.16910 0.17379 2.40 450.8 63.3 276 276
38 0.17379 0.17848 2.37 446.2 64.1 305 305
39 0.17848 0.18316 2.34 409.7 64.0 323 325
40 0.18316 0.18785 2.31 361.4 65.6 311 311
41 0.18785 0.19254 2.28 316.7 66.1 310 311
42 0.19254 0.19723 2.25 356.9 71.5 319 320
43 0.19723 0.20192 2.23 337.8 72.0 316 316
44 0.20192 0.20661 2.20 253.3 72.4 348 349
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 14.13 25 18.9 26.3 18.9 26.3 23.5 20.8 21.9 0.0 23.2 21.2 23.2 21.2 23.5 20.8 23.2 21.2
2 0.00501 10.15 56 30.2 31.2 30.2 31.2 31.1 29.9 30.6 0.0 31.4 29.7 31.4 29.7 31.1 29.9 31.4 29.7
3 0.00970 8.34 75 31.4 33.5 31.4 33.5 32.6 32.1 32.4 0.0 31.8 33.0 31.8 33.0 32.6 32.1 31.8 33.0
4 0.01439 7.24 102 30.4 35.6 30.4 35.6 32.8 32.4 32.6 0.0 33.2 32.0 33.2 32.0 32.8 32.4 33.2 32.0
5 0.01907 6.49 111 33.0 35.1 33.0 35.1 34.2 33.9 34.0 0.0 34.4 33.8 34.4 33.8 34.2 33.9 34.4 33.8
6 0.02376 5.93 114 29.6 29.8 29.6 29.8 29.4 30.1 29.7 0.0 30.2 29.2 30.2 29.2 29.4 30.1 30.2 29.2
7 0.02845 5.49 124 28.8 31.5 28.8 31.5 29.7 30.5 30.1 0.0 29.7 30.4 29.7 30.4 29.7 30.5 29.7 30.4
8 0.03314 5.14 136 30.5 31.6 30.5 31.6 30.9 31.3 31.1 0.0 32.0 30.3 32.0 30.3 30.9 31.3 32.0 30.3
9 0.03783 4.85 147 28.6 31.1 28.6 31.1 29.1 30.5 29.8 0.0 29.4 30.3 29.4 30.3 29.1 30.5 29.4 30.3
10 0.04252 4.60 154 28.4 31.2 28.4 31.2 30.1 29.1 29.6 0.0 29.2 30.0 29.2 30.0 30.1 29.1 29.2 30.0
11 0.04720 4.39 163 30.0 30.6 30.0 30.6 30.9 29.8 30.3 0.0 29.8 30.9 29.8 30.9 30.9 29.8 29.8 30.9
12 0.05189 4.20 164 29.3 30.5 29.3 30.5 29.9 29.8 29.9 0.0 28.6 31.0 28.6 31.0 29.9 29.8 28.6 31.0
13 0.05658 4.04 189 28.0 30.4 28.0 30.4 29.3 29.1 29.2 0.0 28.4 30.0 28.4 30.0 29.3 29.1 28.4 30.0
14 0.06127 3.89 174 29.3 30.1 29.3 30.1 29.7 29.6 29.7 0.0 29.9 29.5 29.9 29.5 29.7 29.6 29.9 29.5
15 0.06596 3.76 207 29.1 28.4 29.1 28.4 29.1 28.4 28.8 0.0 29.1 28.4 29.1 28.4 29.1 28.4 29.1 28.4
16 0.07065 3.64 186 27.1 28.5 27.1 28.5 26.5 29.1 27.8 0.0 26.9 28.7 26.9 28.7 26.5 29.1 26.9 28.7
17 0.07533 3.54 195 26.2 28.3 26.2 28.3 27.7 26.7 27.2 0.0 25.9 28.4 25.9 28.4 27.7 26.7 25.9 28.4
18 0.08002 3.44 223 26.5 28.2 26.5 28.2 28.2 26.5 27.3 0.0 28.1 26.5 28.1 26.5 28.2 26.5 28.1 26.5
19 0.08471 3.34 202 26.3 25.3 26.3 25.3 26.1 25.6 25.8 0.0 26.0 25.7 26.0 25.7 26.1 25.6 26.0 25.7
20 0.08940 3.26 226 25.0 26.3 25.0 26.3 24.5 26.8 25.6 0.0 26.4 24.9 26.4 24.9 24.5 26.8 26.4 24.9
21 0.09409 3.18 224 25.3 26.0 25.3 26.0 25.1 26.3 25.7 0.0 24.7 26.7 24.7 26.7 25.1 26.3 24.7 26.7
22 0.09877 3.11 226 24.3 25.1 24.3 25.1 24.7 24.7 24.7 0.0 23.6 25.8 23.6 25.8 24.7 24.7 23.6 25.8
23 0.10346 3.04 242 21.8 23.1 21.8 23.1 23.0 21.8 22.4 0.0 22.3 22.5 22.3 22.5 23.0 21.8 22.3 22.5
24 0.10815 2.98 247 20.3 21.2 20.3 21.2 19.3 22.3 20.8 0.0 21.0 20.4 21.0 20.4 19.3 22.3 21.0 20.4
25 0.11284 2.92 259 18.5 20.0 18.5 20.0 19.2 19.3 19.2 0.0 18.8 19.6 18.8 19.6 19.2 19.3 18.8 19.6
26 0.11753 2.86 232 17.0 18.6 17.0 18.6 18.8 16.7 17.8 0.0 16.9 18.6 16.9 18.6 18.8 16.7 16.9 18.6
27 0.12222 2.81 262 15.5 16.6 15.5 16.6 16.1 15.9 16.0 0.0 15.6 16.4 15.6 16.4 16.1 15.9 15.6 16.4
28 0.12690 2.76 262 15.2 15.2 15.2 15.2 14.1 16.2 15.2 0.0 15.1 15.4 15.1 15.4 14.1 16.2 15.1 15.4
29 0.13159 2.71 268 13.0 13.1 13.0 13.1 11.9 14.1 13.0 0.0 14.0 12.2 14.0 12.2 11.9 14.1 14.0 12.2
30 0.13628 2.66 267 12.6 13.4 12.6 13.4 12.8 13.2 13.0 0.0 12.4 13.6 12.4 13.6 12.8 13.2 12.4 13.6
31 0.14097 2.62 269 11.5 11.2 11.5 11.2 11.3 11.4 11.4 0.0 11.1 11.7 11.1 11.7 11.3 11.4 11.1 11.7
32 0.14566 2.58 295 10.4 11.5 10.4 11.5 10.4 11.4 10.9 0.0 11.3 10.6 11.3 10.6 10.4 11.4 11.3 10.6
33 0.15035 2.54 269 9.5 9.9 9.5 9.9 10.3 9.1 9.7 0.0 9.8 9.7 9.8 9.7 10.3 9.1 9.8 9.7
34 0.15503 2.50 287 8.6 8.9 8.6 8.9 8.9 8.6 8.8 0.0 9.4 8.0 9.4 8.0 8.9 8.6 9.4 8.0
35 0.15972 2.47 306 7.4 8.3 7.4 8.3 7.6 8.1 7.8 0.0 7.5 8.2 7.5 8.2 7.6 8.1 7.5 8.2
36 0.16441 2.43 296 6.4 7.2 6.4 7.2 6.8 6.7 6.8 0.0 6.6 6.9 6.6 6.9 6.8 6.7 6.6 6.9
37 0.16910 2.40 276 7.1 6.6 7.1 6.6 7.3 6.4 6.9 0.0 7.3 6.4 7.3 6.4 7.3 6.4 7.3 6.4
38 0.17379 2.37 305 6.4 6.8 6.4 6.8 6.8 6.4 6.6 0.0 6.9 6.2 6.9 6.2 6.8 6.4 6.9 6.2
39 0.17848 2.34 323 6.2 5.9 6.2 5.9 5.8 6.3 6.0 0.0 5.9 6.2 5.9 6.2 5.8 6.3 5.9 6.2
40 0.18316 2.31 311 5.5 4.9 5.5 4.9 5.2 5.2 5.2 0.0 5.5 4.9 5.5 4.9 5.2 5.2 5.5 4.9
41 0.18785 2.28 310 5.2 4.3 5.2 4.3 4.6 5.0 4.8 0.0 4.4 5.1 4.4 5.1 4.6 5.0 4.4 5.1
42 0.19254 2.25 319 4.8 5.1 4.8 5.1 4.7 5.2 5.0 0.0 4.6 5.3 4.6 5.3 4.7 5.2 4.6 5.3
43 0.19723 2.23 316 4.6 4.9 4.6 4.9 5.0 4.5 4.8 0.0 4.9 4.6 4.9 4.6 5.0 4.5 4.9 4.6
44 0.20192 2.20 348 3.6 3.5 3.6 3.5 3.5 3.7 3.6 0.0 3.8 3.4 3.8 3.4 3.5 3.7 3.8 3.4
Totals: 9692 16.4 17.0 16.4 17.0 16.6 16.7 16.6 0.0 16.6 16.7 16.6 16.7 16.6 16.7 16.6 16.7
Amplitudes will be scaled by 0.956 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_one4_2_E2_001_trunc.mtz
* Title:
one4_2_E2_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_E2
Unspecified
50.0347 69.3557 60.1240 90.0000 111.7923 90.0000
0.92007
* Number of Columns = 18
* Number of Reflections = 9692
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_w2 SIGF_w2 DANO_w2 SIGDANO_w2 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)
50.0347 69.3557 60.1240 90.0000 111.7923 90.0000
* Resolution Range :
0.00032 0.20661 ( 55.827 - 2.200 A )
* Sort Order :
1 2 3 4 5
* Space group = 'C2' (number 5)
Number of reflections input = 9692
Number of terms output = 9692
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) :
9258 8.7 18.2 27.0 35.4 42.7 48.7 54.5 59.8 64.5 67.9 2.60 14.23 125.92 0.48 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) :
434 26.5 35.9 40.6 45.6 51.4 55.5 59.4 60.6 63.6 65.9 2.86 12.23 67.63 19.38 0.03
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 9692 9276.33 361.77 25.64 16.65 64.56 2.27 28.40 33.20
Minimum F = 0.835
with SD = 0.377
Maximum F = 705.924
with SD = 16.023
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: 54.57 59.03 88.38 65.22
$TEXT:Warning: $$ comment $$
WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid ***
$$
number A-AX reflections less than 30.0 degrees from dir1 5364
number B-AX reflections less than 30.0 degrees from dir2 5092
number C-AX reflections less than 30.0 degrees from dir3 5364
number overall reflections 38768
TRUNCATE: Normal termination
Times: User: 0.4s System: 0.0s Elapsed: 0:01