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: 15:33:54
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_E1_001 dataset
Data line--- truncate yes
Data line--- nresidue 150
Data line--- PNAME final_hhtk_e1
Data line--- DNAME w1
Data line--- labout F=F_w1 SIGF=SIGF_w1 DANO=DANO_w1 SIGDANO=SIGDANO_w1
Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /tmp/junk_one4_2_E1_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_E1
Unspecified
49.8863 69.2098 60.0756 90.0000 111.8269 90.0000
0.91938
* Number of Columns = 9
* Number of Reflections = 9625
* 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)
49.8863 69.2098 60.0756 90.0000 111.8269 90.0000
* Resolution Range :
0.00032 0.20660 ( 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: 49.89 69.21 60.08 90.00 111.83 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/final_hhtk_e1/w1.truncate"
--- CIF opened for output ---
The file has been initialised with no data blocks.
New data block "data_final_hhtk_e1[w1]" 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 = 55.73 2.20
as 4sinsq/lsq = 0.00032 0.20660
Resolution limits used for scaling in As = 4.00 2.20
as 4sinsq/lsq = 0.06250 0.20660
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 = 192548.9
F000 = 35684.0
fraction of unit cell occupied by atoms = 0.494 =====
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 9625 reflections were included in the Wilson plot
1
1 |
| *
| *
| * *
| * * *
| * * * * * *
-20+ * *
| * * * *
| * *
|
| *
|
|
|
-25+
| *
|
|
|
| *
| *
-30+
l |
o |
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: 3.9668 2.2129
LSQ Line Gradient = -51.185417
Uncertainty in Gradient = 0.2239E+01
X Intercept = -0.1885E-01
Uncertainty in Intercept = 0.1571E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 51.185 SCALE = 1.01903
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 51.2:
$GRAPHS: Wilson plot -Suggested Bfactor 51.2: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 45 78 204555. 0.0034 17.21 26062 -2.06036 15036 -2.61041
2 107 127 199349. 0.0074 11.63 36488 -1.69808 30742 -1.86944
3 141 157 193090. 0.0119 9.16 36955 -1.65346 33189 -1.76094
4 202 204 186645. 0.0165 7.78 27235 -1.92469 26968 -1.93454
5 223 223 180991. 0.0214 6.83 24831 -1.98635 24831 -1.98635
6 226 240 174913. 0.0262 6.18 21789 -2.08289 20518 -2.14299
7 248 259 169823. 0.0308 5.70 25756 -1.88609 24662 -1.92949
8 274 280 164848. 0.0356 5.30 26835 -1.81530 26260 -1.83697
9 285 289 159723. 0.0402 4.99 22379 -1.96532 22069 -1.97925
10 302 304 155231. 0.0449 4.72 19096 -2.09545 18970 -2.10205
11 334 336 151116. 0.0495 4.50 18898 -2.07900 18785 -2.08497
12 325 327 146411. 0.0543 4.29 22094 -1.89113 21958 -1.89727
13 352 364 142611. 0.0589 4.12 22348 -1.85339 21611 -1.88691
14 368 370 138715. 0.0635 3.97 17927 -2.04611 17830 -2.05153
15 387 389 134616. 0.0685 3.82 22434 -1.79184 22319 -1.79699
16 380 386 131480. 0.0730 3.70 19086 -1.92992 18789 -1.94559
17 400 400 127651. 0.0778 3.59 20149 -1.84617 20149 -1.84617
18 421 427 124496. 0.0824 3.48 18726 -1.89436 18463 -1.90851
19 418 420 121673. 0.0870 3.39 14364 -2.13662 14295 -2.14140
20 432 434 118081. 0.0918 3.30 17526 -1.90768 17445 -1.91230
21 460 460 115531. 0.0963 3.22 16484 -1.94714 16484 -1.94714
22 447 447 112718. 0.1011 3.14 11691 -2.26604 11691 -2.26604
23 482 488 109773. 0.1058 3.07 8284 -2.58403 8183 -2.59641
24 480 482 107264. 0.1106 3.01 6099 -2.86715 6074 -2.87130
25 512 512 104831. 0.1153 2.95 5519 -2.94416 5519 -2.94416
26 455 455 102285. 0.1199 2.89 3752 -3.30548 3752 -3.30548
27 522 522 100145. 0.1245 2.83 3256 -3.42627 3256 -3.42627
28 544 544 97780. 0.1292 2.78 2997 -3.48512 2997 -3.48512
29 518 518 95585. 0.1340 2.73 2090 -3.82285 2090 -3.82285
30 538 538 93668. 0.1387 2.69 2102 -3.79700 2102 -3.79700
31 529 531 91420. 0.1433 2.64 1663 -4.00656 1657 -4.01033
32 564 568 89651. 0.1479 2.60 1577 -4.04044 1566 -4.04751
33 552 552 87882. 0.1525 2.56 1386 -4.14960 1386 -4.14960
34 562 564 85737. 0.1574 2.52 1235 -4.24022 1231 -4.24377
35 619 621 84131. 0.1621 2.48 1098 -4.33858 1095 -4.34180
36 582 584 82462. 0.1667 2.45 852 -4.57225 849 -4.57568
37 568 570 80772. 0.1713 2.42 862 -4.54004 859 -4.54355
38 590 590 79232. 0.1761 2.38 853 -4.53143 853 -4.53143
39 638 642 77654. 0.1808 2.35 796 -4.58064 791 -4.58689
40 638 638 76147. 0.1855 2.32 715 -4.66755 715 -4.66755
41 609 609 74776. 0.1902 2.29 614 -4.80185 614 -4.80185
42 634 638 73289. 0.1950 2.26 631 -4.75468 627 -4.76097
43 626 626 71970. 0.1996 2.24 701 -4.63201 701 -4.63201
44 698 696 70737. 0.2042 2.21 481 -4.99041 483 -4.98754
$$
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 12747.7 587.9 23 40
2 0.00501 0.00970 10.15 18075.0 701.0 54 64
3 0.00970 0.01439 8.34 18347.3 635.3 71 79
4 0.01439 0.01907 7.24 13617.7 430.7 101 102
5 0.01907 0.02376 6.49 12360.2 364.6 112 112
6 0.02376 0.02845 5.93 10894.4 388.8 113 120
7 0.02845 0.03314 5.49 12878.0 433.6 124 130
8 0.03314 0.03783 5.14 13417.6 436.2 137 140
9 0.03783 0.04252 4.85 11150.4 365.4 143 145
10 0.04252 0.04720 4.60 9547.8 320.5 151 152
11 0.04720 0.05189 4.39 9449.0 307.2 167 168
12 0.05189 0.05658 4.20 11012.9 351.5 163 164
13 0.05658 0.06127 4.04 11174.0 365.9 176 182
14 0.06127 0.06596 3.89 8963.5 287.4 184 185
15 0.06596 0.07064 3.76 11188.2 358.4 194 195
16 0.07064 0.07533 3.64 9542.8 300.0 190 193
17 0.07533 0.08002 3.54 10074.3 306.5 200 200
18 0.08002 0.08471 3.44 9340.8 320.1 211 214
19 0.08471 0.08940 3.34 7181.9 232.7 209 210
20 0.08940 0.09408 3.26 8763.1 301.6 216 217
21 0.09408 0.09877 3.18 8242.1 263.3 230 230
22 0.09877 0.10346 3.11 5832.6 197.1 224 224
23 0.10346 0.10815 3.04 4142.2 145.8 241 244
24 0.10815 0.11284 2.98 3049.6 116.7 240 241
25 0.11284 0.11752 2.92 2759.5 110.9 256 256
26 0.11752 0.12221 2.86 1871.9 86.0 228 228
27 0.12221 0.12690 2.81 1627.8 84.2 261 261
28 0.12690 0.13159 2.76 1498.5 77.4 272 272
29 0.13159 0.13628 2.71 1045.0 66.1 259 259
30 0.13628 0.14097 2.66 1050.9 66.1 269 269
31 0.14097 0.14565 2.62 830.2 62.5 265 266
32 0.14565 0.15034 2.58 788.5 60.2 282 284
33 0.15034 0.15503 2.54 693.0 59.7 276 276
34 0.15503 0.15972 2.50 617.5 58.3 281 282
35 0.15972 0.16441 2.47 548.3 57.8 310 311
36 0.16441 0.16909 2.43 426.1 55.6 291 292
37 0.16909 0.17378 2.40 431.0 55.9 284 285
38 0.17378 0.17847 2.37 426.5 57.5 295 295
39 0.17847 0.18316 2.34 397.9 57.2 319 321
40 0.18316 0.18785 2.31 357.7 58.3 319 319
41 0.18785 0.19253 2.28 306.6 58.5 305 305
42 0.19253 0.19722 2.25 315.6 61.1 317 319
43 0.19722 0.20191 2.23 350.3 64.9 313 313
44 0.20191 0.20660 2.20 240.6 62.9 349 348
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 23 22.3 25.5 22.3 25.5 23.3 24.0 23.7 0.0 23.6 23.8 23.6 23.8 23.3 24.0 23.6 23.8
2 0.00501 10.15 54 29.0 31.5 29.0 31.5 29.7 30.3 29.9 0.0 30.4 29.5 30.4 29.5 29.7 30.3 30.4 29.5
3 0.00970 8.34 71 31.3 33.5 31.3 33.5 33.0 31.9 32.4 0.0 31.4 33.5 31.4 33.5 33.0 31.9 31.4 33.5
4 0.01439 7.24 101 30.6 34.8 30.6 34.8 32.3 32.5 32.4 0.0 32.7 32.1 32.7 32.1 32.3 32.5 32.7 32.1
5 0.01907 6.49 112 33.0 35.0 33.0 35.0 34.3 33.7 34.0 0.0 34.1 33.9 34.1 33.9 34.3 33.7 34.1 33.9
6 0.02376 5.93 113 29.2 29.1 29.2 29.1 28.8 29.5 29.2 0.0 29.7 28.6 29.7 28.6 28.8 29.5 29.7 28.6
7 0.02845 5.49 124 28.5 31.1 28.5 31.1 29.2 30.4 29.8 0.0 29.4 30.1 29.4 30.1 29.2 30.4 29.4 30.1
8 0.03314 5.14 137 30.2 31.8 30.2 31.8 31.0 31.1 31.0 0.0 31.6 30.5 31.6 30.5 31.0 31.1 31.6 30.5
9 0.03783 4.85 143 28.3 30.7 28.3 30.7 28.9 30.1 29.4 0.0 29.2 29.8 29.2 29.8 28.9 30.1 29.2 29.8
10 0.04252 4.60 151 27.8 31.0 27.8 31.0 29.6 29.1 29.3 0.0 28.7 29.8 28.7 29.8 29.6 29.1 28.7 29.8
11 0.04720 4.39 167 29.9 30.3 29.9 30.3 30.7 29.6 30.1 0.0 29.8 30.5 29.8 30.5 30.7 29.6 29.8 30.5
12 0.05189 4.20 163 29.4 30.2 29.4 30.2 29.6 30.0 29.8 0.0 28.9 30.7 28.9 30.7 29.6 30.0 28.9 30.7
13 0.05658 4.04 176 27.7 29.9 27.7 29.9 29.2 28.3 28.8 0.0 28.4 29.3 28.4 29.3 29.2 28.3 28.4 29.3
14 0.06127 3.89 184 28.9 30.0 28.9 30.0 29.0 29.8 29.4 0.0 29.4 29.4 29.4 29.4 29.0 29.8 29.4 29.4
15 0.06596 3.76 194 28.9 28.7 28.9 28.7 28.8 28.8 28.8 0.0 29.2 28.3 29.2 28.3 28.8 28.8 29.2 28.3
16 0.07064 3.64 190 27.2 28.1 27.2 28.1 26.6 28.7 27.6 0.0 27.0 28.4 27.0 28.4 26.6 28.7 27.0 28.4
17 0.07533 3.54 200 26.0 28.3 26.0 28.3 27.7 26.6 27.2 0.0 26.0 28.2 26.0 28.2 27.7 26.6 26.0 28.2
18 0.08002 3.44 211 26.3 28.0 26.3 28.0 27.9 26.3 27.1 0.0 27.4 26.8 27.4 26.8 27.9 26.3 27.4 26.8
19 0.08471 3.34 209 26.1 25.9 26.1 25.9 26.2 25.8 26.0 0.0 26.6 25.2 26.6 25.2 26.2 25.8 26.6 25.2
20 0.08940 3.26 216 24.8 26.5 24.8 26.5 25.0 26.3 25.6 0.0 26.0 25.2 26.0 25.2 25.0 26.3 26.0 25.2
21 0.09408 3.18 230 26.1 26.0 26.1 26.0 25.5 26.6 26.1 0.0 25.5 26.6 25.5 26.6 25.5 26.6 25.5 26.6
22 0.09877 3.11 224 23.9 24.9 23.9 24.9 24.3 24.4 24.4 0.0 23.2 25.4 23.2 25.4 24.3 24.4 23.2 25.4
23 0.10346 3.04 241 22.3 23.5 22.3 23.5 22.9 22.8 22.9 0.0 22.6 23.2 22.6 23.2 22.9 22.8 22.6 23.2
24 0.10815 2.98 240 20.8 21.4 20.8 21.4 20.2 22.0 21.1 0.0 21.7 20.4 21.7 20.4 20.2 22.0 21.7 20.4
25 0.11284 2.92 256 19.0 20.7 19.0 20.7 19.5 20.2 19.9 0.0 19.7 20.0 19.7 20.0 19.5 20.2 19.7 20.0
26 0.11752 2.86 228 17.4 18.5 17.4 18.5 18.9 16.9 18.0 0.0 16.9 19.0 16.9 19.0 18.9 16.9 16.9 19.0
27 0.12221 2.81 261 16.0 16.9 16.0 16.9 16.4 16.4 16.4 0.0 15.7 17.2 15.7 17.2 16.4 16.4 15.7 17.2
28 0.12690 2.76 272 15.7 16.3 15.7 16.3 15.4 16.4 16.0 0.0 15.8 16.1 15.8 16.1 15.4 16.4 15.8 16.1
29 0.13159 2.71 259 13.6 13.3 13.6 13.3 12.3 14.7 13.5 0.0 14.0 13.0 14.0 13.0 12.3 14.7 14.0 13.0
30 0.13628 2.66 269 13.7 13.7 13.7 13.7 13.1 14.3 13.7 0.0 13.7 13.7 13.7 13.7 13.1 14.3 13.7 13.7
31 0.14097 2.62 265 11.8 11.4 11.8 11.4 11.7 11.6 11.6 0.0 11.0 12.3 11.0 12.3 11.7 11.6 11.0 12.3
32 0.14565 2.58 282 10.9 12.5 10.9 12.5 11.3 12.0 11.7 0.0 12.0 11.3 12.0 11.3 11.3 12.0 12.0 11.3
33 0.15034 2.54 276 9.8 10.8 9.8 10.8 10.8 9.8 10.3 0.0 10.4 10.2 10.4 10.2 10.8 9.8 10.4 10.2
34 0.15503 2.50 281 9.5 9.4 9.5 9.4 9.7 9.3 9.5 0.0 10.1 8.6 10.1 8.6 9.7 9.3 10.1 8.6
35 0.15972 2.47 310 7.8 9.0 7.8 9.0 8.3 8.5 8.4 0.0 7.8 8.9 7.8 8.9 8.3 8.5 7.8 8.9
36 0.16441 2.43 291 7.1 7.2 7.1 7.2 7.1 7.3 7.2 0.0 7.2 7.1 7.2 7.1 7.1 7.3 7.2 7.1
37 0.16909 2.40 284 7.2 7.5 7.2 7.5 7.7 6.9 7.3 0.0 7.7 7.0 7.7 7.0 7.7 6.9 7.7 7.0
38 0.17378 2.37 295 6.8 7.0 6.8 7.0 7.1 6.8 6.9 0.0 7.2 6.7 7.2 6.7 7.1 6.8 7.2 6.7
39 0.17847 2.34 319 6.9 6.3 6.9 6.3 6.5 6.6 6.6 0.0 6.5 6.7 6.5 6.7 6.5 6.6 6.5 6.7
40 0.18316 2.31 319 6.2 5.4 6.2 5.4 5.8 5.9 5.8 0.0 6.2 5.3 6.2 5.3 5.8 5.9 6.2 5.3
41 0.18785 2.28 305 5.4 4.8 5.4 4.8 5.0 5.3 5.1 0.0 4.8 5.4 4.8 5.4 5.0 5.3 4.8 5.4
42 0.19253 2.25 317 5.0 5.1 5.0 5.1 4.8 5.4 5.1 0.0 4.8 5.4 4.8 5.4 4.8 5.4 4.8 5.4
43 0.19722 2.23 313 5.4 5.4 5.4 5.4 5.5 5.4 5.4 0.0 5.3 5.6 5.3 5.6 5.5 5.4 5.3 5.6
44 0.20191 2.20 349 3.9 4.1 3.9 4.1 4.1 3.8 4.0 0.0 4.2 3.8 4.2 3.8 4.1 3.8 4.2 3.8
Totals: 9625 16.6 17.2 16.6 17.2 16.8 17.0 16.9 0.0 16.8 17.0 16.8 17.0 16.8 17.0 16.8 17.0
Amplitudes will be scaled by 1.009 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_one4_2_E1_001_trunc.mtz
* Title:
one4_2_E1_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_E1
Unspecified
49.8863 69.2098 60.0756 90.0000 111.8269 90.0000
0.91938
* Number of Columns = 18
* Number of Reflections = 9625
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_w1 SIGF_w1 DANO_w1 SIGDANO_w1 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)
49.8863 69.2098 60.0756 90.0000 111.8269 90.0000
* Resolution Range :
0.00032 0.20660 ( 55.769 - 2.200 A )
* Sort Order :
1 2 3 4 5
* Space group = 'C2' (number 5)
Number of reflections input = 9625
Number of terms output = 9625
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) :
9195 8.5 17.5 26.6 34.9 42.2 48.4 54.2 59.3 63.8 67.6 2.53 13.12 108.46 0.44 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) :
430 25.3 34.7 41.2 45.3 50.9 56.0 58.8 62.8 64.7 67.7 2.87 12.76 75.01 17.99 0.03
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 9625 8497.20 328.47 25.87 16.90 65.84 2.24 29.44 33.70
Minimum F = 0.744
with SD = 0.359
Maximum F = 704.510
with SD = 16.151
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: 55.10 61.05 89.96 66.52
$TEXT:Warning: $$ comment $$
WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid ***
$$
number A-AX reflections less than 30.0 degrees from dir1 5304
number B-AX reflections less than 30.0 degrees from dir2 5052
number C-AX reflections less than 30.0 degrees from dir3 5336
number overall reflections 38496
TRUNCATE: Normal termination
Times: User: 0.4s System: 0.0s Elapsed: 0:04