TRUNCATE
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### CCP4 6.0: TRUNCATE version 6.0 : 18/11/05##
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User: mpr Run date: 16/ 6/2006 Run time: 17:14:06
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 mpr78_p21_11 dataset
Data line--- truncate yes
Data line--- nresidue 223
Data line--- PNAME
Data line--- DNAME foo
Data line--- labout F=F_foo SIGF=SIGF_foo DANO=DANO_foo SIGDANO=SIGDANO_foo
Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /tmp/junk_mpr78_p21_11_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
mpr78_1
Unspecified
45.2896 100.0178 71.9303 90.0000 104.4158 90.0000
0.97946
* Number of Columns = 9
* Number of Reflections = 19071
* 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)
45.2896 100.0178 71.9303 90.0000 104.4158 90.0000
* Resolution Range :
0.00010 0.14793 ( 100.000 - 2.600 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P21' (number 4)
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: "P 1 21 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 4 "P 1 21 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: 45.29 100.02 71.93 90.00 104.42 90.00
Output MTZ File
Harvest: NO ProjectName given - no deposit file created
Width of bin : 0.0025
Number of bins : 60
Limits on H,K,L.. -17 to 17 0 to 38 0 to 27
Resolution limits in As = 100.00 2.60
as 4sinsq/lsq = 0.00010 0.14793
Resolution limits used for scaling in As = 4.00 2.60
as 4sinsq/lsq = 0.06250 0.14793
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 1115 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 301 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 335 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 1784 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 = 7070
unit cell volume = 315568.7
F000 = 26522.0
fraction of unit cell occupied by atoms = 0.224 =====
starting resolution = 100.00
finishing resolution = 2.60
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 19071 reflections were included in the Wilson plot
1
1 |
-20+ **
|
|
| *
| *
| * *
-25+ * *
|
| * *
| * *
| * * * * *
| * *
-30+ * * ** * * *
| * *
| * * * *
| * *
|
| * *
-35+ * * *
| *
|
l | *
o | *
g | *
( -40+
F |
P | *
s |
q | *
/ | *
M -45+
n | *
( |
f |
f |
) | *
) -50+ *
| * *
|
|
* |
1 | *
0 -55+ * *
* |
* | * *
1 |
|
| **
-60+ *
|
| *
|
|
+---+--------------+--------------+--------------+--------------+--------------+--------------+--------------+-----------
0 2 4 6 8 10 12 14
4*sinsq/lambdasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 26 - 60
Resolution range: 3.9879 2.6109
LSQ Line Gradient = -81.499100
Uncertainty in Gradient = 0.3389E+01
X Intercept = -0.4634E-01
Uncertainty in Intercept = 0.1826E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 81.499 SCALE = 1.04744
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 81.5:
$GRAPHS: Wilson plot -Suggested Bfactor 81.5: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 94 154561. 0.0017 24.62 14104 -2.39415 6152 -3.22387
2 146 161 151925. 0.0039 16.04 20089 -2.02322 18217 -2.12102
3 197 203 149271. 0.0063 12.61 19381 -2.04149 18808 -2.07150
4 247 246 146603. 0.0088 10.68 15612 -2.23969 15675 -2.23564
5 256 255 144130. 0.0112 9.45 12210 -2.46849 12258 -2.46458
6 309 309 141744. 0.0136 8.57 10950 -2.56071 10950 -2.56071
7 311 310 139305. 0.0161 7.88 12390 -2.41976 12430 -2.41654
8 359 359 136986. 0.0186 7.33 11447 -2.48218 11447 -2.48218
9 364 366 134688. 0.0210 6.89 8147 -2.80534 8102 -2.81082
10 357 386 132541. 0.0236 6.51 7359 -2.89096 6806 -2.96906
11 397 413 130380. 0.0260 6.20 7377 -2.87212 7091 -2.91163
12 401 410 128217. 0.0285 5.93 7179 -2.88260 7021 -2.90480
13 430 434 126173. 0.0309 5.69 8307 -2.72051 8231 -2.72977
14 473 473 124202. 0.0333 5.48 8352 -2.69935 8352 -2.69935
15 473 476 122199. 0.0358 5.28 7201 -2.83144 7156 -2.83776
16 452 454 120306. 0.0383 5.11 7237 -2.81081 7205 -2.81522
17 541 547 118430. 0.0407 4.95 6465 -2.90786 6394 -2.91889
18 494 498 116571. 0.0432 4.81 6369 -2.90699 6318 -2.91506
19 536 540 114840. 0.0456 4.68 6535 -2.86638 6487 -2.87381
20 530 537 113092. 0.0482 4.56 5481 -3.02695 5409 -3.04007
21 570 578 111363. 0.0506 4.44 5288 -3.04727 5215 -3.06120
22 587 588 109720. 0.0531 4.34 5479 -2.99692 5470 -2.99862
23 560 560 108105. 0.0555 4.24 5231 -3.02841 5231 -3.02841
24 601 603 106519. 0.0580 4.15 4998 -3.05925 4982 -3.06257
25 606 608 104941. 0.0604 4.07 5038 -3.03637 5022 -3.03967
26 639 638 103455. 0.0629 3.99 4518 -3.13115 4525 -3.12959
27 652 654 101962. 0.0654 3.91 4481 -3.12486 4467 -3.12792
28 613 613 100518. 0.0678 3.84 4139 -3.18989 4139 -3.18989
29 646 646 99100. 0.0703 3.77 4881 -3.01083 4881 -3.01083
30 717 716 97705. 0.0727 3.71 4004 -3.19460 4010 -3.19321
31 666 668 96321. 0.0752 3.65 3617 -3.28198 3606 -3.28498
32 693 693 95001. 0.0777 3.59 3619 -3.26763 3619 -3.26763
33 678 680 93718. 0.0801 3.53 3712 -3.22874 3701 -3.23169
34 716 718 92442. 0.0826 3.48 2936 -3.44967 2927 -3.45246
35 759 762 91194. 0.0851 3.43 2749 -3.50180 2738 -3.50574
36 730 736 89966. 0.0876 3.38 3649 -3.20486 3620 -3.21305
37 743 743 88787. 0.0900 3.33 2654 -3.51003 2654 -3.51003
38 720 720 87597. 0.0925 3.29 2484 -3.56285 2484 -3.56285
39 749 758 86470. 0.0950 3.24 2744 -3.45044 2711 -3.46238
40 814 820 85346. 0.0974 3.20 2248 -3.63685 2231 -3.64419
41 742 742 84250. 0.0998 3.16 1907 -3.78826 1907 -3.78826
42 821 823 83173. 0.1024 3.13 1741 -3.86664 1736 -3.86907
43 798 806 82098. 0.1048 3.09 1546 -3.97233 1531 -3.98231
44 788 792 81083. 0.1073 3.05 1244 -4.17741 1237 -4.18247
45 795 794 80066. 0.1098 3.02 983 -4.40017 984 -4.39891
46 860 860 79072. 0.1122 2.99 994 -4.37624 994 -4.37624
47 887 887 78088. 0.1147 2.95 756 -4.63697 756 -4.63697
48 812 814 77137. 0.1172 2.92 563 -4.92004 562 -4.92250
49 822 822 76206. 0.1195 2.89 474 -5.08054 474 -5.08054
50 895 894 75280. 0.1221 2.86 486 -5.04368 486 -5.04256
51 876 876 74380. 0.1245 2.83 439 -5.13329 439 -5.13329
52 880 882 73495. 0.1270 2.81 328 -5.41143 327 -5.41370
53 851 853 72627. 0.1294 2.78 293 -5.51440 292 -5.51674
54 980 980 71777. 0.1319 2.75 276 -5.56165 276 -5.56165
55 914 914 70941. 0.1345 2.73 249 -5.65329 249 -5.65329
56 861 862 70120. 0.1369 2.70 235 -5.70016 234 -5.70132
57 892 894 69318. 0.1394 2.68 179 -5.95988 178 -5.96212
58 940 942 68528. 0.1417 2.66 183 -5.92329 183 -5.92541
59 983 985 67751. 0.1442 2.63 158 -6.05861 158 -6.06064
60 938 936 66988. 0.1467 2.61 138 -6.18740 138 -6.18526
$$
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00010 0.00256 19.75 13142.2 324.2 22 48
2 0.00256 0.00503 14.10 19817.3 454.2 74 81
3 0.00503 0.00749 11.55 19282.7 411.6 99 102
4 0.00749 0.00996 10.02 15549.0 310.6 124 123
5 0.00996 0.01242 8.97 12115.0 231.2 129 128
6 0.01242 0.01488 8.20 10914.4 210.6 155 155
7 0.01488 0.01735 7.59 12350.6 225.8 156 155
8 0.01735 0.01981 7.10 11414.8 216.9 180 180
9 0.01981 0.02227 6.70 8146.8 151.8 182 183
10 0.02227 0.02474 6.36 7338.5 155.4 179 193
11 0.02474 0.02720 6.06 7358.2 163.7 199 207
12 0.02720 0.02967 5.81 7160.9 156.9 201 205
13 0.02967 0.03213 5.58 8307.4 179.2 215 217
14 0.03213 0.03459 5.38 8334.8 180.1 237 237
15 0.03459 0.03706 5.19 7185.8 160.1 237 238
16 0.03706 0.03952 5.03 7237.2 162.8 226 227
17 0.03952 0.04198 4.88 6453.5 145.3 271 274
18 0.04198 0.04445 4.74 6369.4 142.5 247 249
19 0.04445 0.04691 4.62 6535.0 144.0 268 270
20 0.04691 0.04938 4.50 5480.8 130.2 265 269
21 0.04938 0.05184 4.39 5288.5 127.5 285 289
22 0.05184 0.05430 4.29 5470.1 134.7 294 294
23 0.05430 0.05677 4.20 5231.5 127.2 280 280
24 0.05677 0.05923 4.11 4989.9 127.6 301 302
25 0.05923 0.06169 4.03 5038.1 130.3 303 304
26 0.06169 0.06416 3.95 4510.5 124.3 320 319
27 0.06416 0.06662 3.87 4480.5 124.0 326 327
28 0.06662 0.06909 3.80 4132.2 118.0 307 307
29 0.06909 0.07155 3.74 4880.8 140.9 323 323
30 0.07155 0.07401 3.68 3998.6 121.6 359 358
31 0.07401 0.07648 3.62 3617.2 112.1 333 334
32 0.07648 0.07894 3.56 3614.0 115.9 347 347
33 0.07894 0.08140 3.50 3711.9 116.3 339 340
34 0.08140 0.08387 3.45 2935.6 103.3 358 359
35 0.08387 0.08633 3.40 2745.2 99.9 380 381
36 0.08633 0.08880 3.36 3649.4 119.4 365 368
37 0.08880 0.09126 3.31 2650.8 104.9 372 372
38 0.09126 0.09372 3.27 2484.1 103.5 360 360
39 0.09372 0.09619 3.22 2740.2 105.9 375 379
40 0.09619 0.09865 3.18 2247.6 97.3 407 410
41 0.09865 0.10112 3.14 1907.0 95.4 371 371
42 0.10112 0.10358 3.11 1738.6 92.6 411 412
43 0.10358 0.10604 3.07 1545.9 90.0 399 403
44 0.10604 0.10851 3.04 1243.7 86.1 394 396
45 0.10851 0.11097 3.00 981.6 84.1 398 397
46 0.11097 0.11343 2.97 994.1 84.7 430 430
47 0.11343 0.11590 2.94 755.6 81.6 444 444
48 0.11590 0.11836 2.91 563.0 78.9 406 407
49 0.11836 0.12083 2.88 473.7 78.6 411 411
50 0.12083 0.12329 2.85 485.0 80.7 448 447
51 0.12329 0.12575 2.82 438.6 79.2 438 438
52 0.12575 0.12822 2.79 328.2 79.6 440 441
53 0.12822 0.13068 2.77 292.2 78.2 426 427
54 0.13068 0.13314 2.74 275.8 78.3 490 490
55 0.13314 0.13561 2.72 248.7 79.0 457 457
56 0.13561 0.13807 2.69 234.3 78.4 431 431
57 0.13807 0.14054 2.67 178.9 78.6 446 447
58 0.14054 0.14300 2.64 183.4 78.9 470 471
59 0.14300 0.14546 2.62 158.2 77.5 492 493
60 0.14546 0.14793 2.60 137.7 80.2 469 468
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 19.75 22 25.2 48.7 29.3 31.7 29.4 31.8 36.2 23.7 32.8 27.2 37.0 24.1 34.7 27.0 42.6 24.9
2 0.00256 14.10 74 48.1 43.2 42.9 49.2 46.4 44.9 47.7 44.2 44.9 46.7 46.4 45.2 45.3 46.3 47.3 45.3
3 0.00503 11.55 99 49.9 52.0 50.6 51.8 51.8 50.5 52.2 50.0 50.2 52.0 48.9 53.5 50.9 51.3 49.2 51.8
4 0.00749 10.02 124 47.7 52.7 47.6 52.4 49.5 50.4 49.3 50.6 50.4 49.4 51.1 48.8 50.7 49.1 50.9 49.6
5 0.00996 8.97 129 48.0 49.7 46.7 51.1 49.4 48.2 49.4 48.2 47.8 49.7 49.0 48.4 46.7 50.8 48.7 48.7
6 0.01242 8.20 155 50.2 49.8 49.2 50.8 49.6 50.5 50.4 49.6 49.2 50.8 49.4 50.7 50.2 49.8 49.0 50.4
7 0.01488 7.59 156 51.6 50.9 50.9 51.5 51.1 51.3 50.2 52.1 51.8 50.7 54.0 48.5 51.2 51.2 54.0 50.5
8 0.01735 7.10 180 48.0 50.0 47.4 50.8 49.7 48.2 48.6 49.4 48.2 49.8 47.5 50.3 48.3 49.6 46.6 49.9
9 0.01981 6.70 182 49.0 49.0 47.3 50.6 49.0 48.9 48.7 49.3 49.1 48.9 49.4 48.5 49.5 48.4 49.2 48.9
10 0.02227 6.36 179 44.4 44.2 43.6 45.1 43.7 44.8 44.4 44.1 44.4 44.2 46.0 42.8 43.6 45.0 46.3 43.7
11 0.02474 6.06 199 42.6 41.5 41.6 42.4 41.2 42.9 39.3 44.6 42.5 41.6 42.6 41.4 42.4 41.6 40.4 42.5
12 0.02720 5.81 201 41.1 41.4 40.7 41.9 40.5 42.0 42.6 39.7 43.8 38.4 41.0 41.5 41.8 40.7 44.7 39.9
13 0.02967 5.58 215 42.2 43.9 42.3 43.7 43.5 42.5 42.9 43.1 43.0 43.0 42.3 43.7 42.5 43.6 42.2 43.3
14 0.03213 5.38 237 42.0 42.6 41.3 43.3 43.4 41.1 43.3 41.1 43.2 41.3 41.4 43.1 43.2 41.4 43.4 41.9
15 0.03459 5.19 237 40.2 40.2 41.0 39.5 39.9 40.6 40.3 40.2 40.4 40.1 40.9 39.6 40.2 40.3 41.1 39.9
16 0.03706 5.03 226 39.7 39.0 37.5 41.4 38.7 40.0 39.2 39.6 37.8 41.1 39.5 39.3 39.7 39.1 37.4 40.0
17 0.03952 4.88 271 37.5 39.7 38.1 39.3 38.5 38.8 38.7 38.6 39.6 37.7 39.1 38.2 37.8 39.5 40.0 38.2
18 0.04198 4.74 247 38.9 39.2 39.0 39.1 39.0 39.1 38.1 40.1 39.9 38.2 38.4 39.7 39.3 38.8 38.2 39.3
19 0.04445 4.62 268 39.3 37.7 39.0 37.9 36.7 39.9 38.5 38.4 40.2 36.8 38.5 38.4 39.5 37.4 40.2 37.8
20 0.04691 4.50 265 35.3 37.0 34.6 37.5 34.6 37.5 36.2 36.1 36.9 35.2 37.5 34.8 34.1 38.0 38.3 35.4
21 0.04938 4.39 285 34.5 36.9 36.4 34.9 35.6 35.7 35.6 35.7 35.8 35.5 35.0 36.4 35.8 35.5 35.1 35.9
22 0.05184 4.29 294 34.6 36.0 36.1 34.4 34.4 36.1 34.0 36.3 35.0 35.5 36.0 34.4 35.0 35.4 34.6 35.4
23 0.05430 4.20 280 33.7 37.6 36.0 35.0 36.3 34.7 35.6 35.4 35.1 35.9 34.9 36.1 33.4 37.7 34.6 35.8
24 0.05677 4.11 301 32.9 33.9 32.8 34.0 33.8 33.0 32.0 34.8 32.9 33.9 32.7 34.0 33.3 33.5 30.7 34.2
25 0.05923 4.03 303 32.2 30.8 31.5 31.5 31.7 31.3 33.2 29.7 31.8 31.2 31.6 31.4 31.0 32.0 33.5 30.7
26 0.06169 3.95 320 29.6 29.0 28.4 30.2 28.7 30.0 29.0 29.6 30.4 28.2 29.5 29.1 29.0 29.6 30.4 29.0
27 0.06416 3.87 326 28.7 27.8 27.0 29.6 28.7 27.7 28.8 27.7 26.5 30.0 28.4 28.1 30.3 26.3 27.2 28.6
28 0.06662 3.80 307 30.1 26.4 26.9 29.3 28.6 27.7 27.2 29.1 28.0 28.3 28.5 27.8 28.8 27.5 27.4 28.4
29 0.06909 3.74 323 26.1 28.1 27.1 27.0 26.2 27.9 26.8 27.4 28.4 25.7 28.8 25.3 27.3 26.8 29.7 26.1
30 0.07155 3.68 359 25.3 26.3 25.2 26.5 26.1 25.6 26.6 25.1 26.1 25.5 25.4 26.1 25.1 26.5 26.6 25.6
31 0.07401 3.62 333 25.8 24.9 24.2 26.5 25.4 25.4 24.6 26.3 24.4 26.4 25.7 25.1 24.8 26.1 24.0 25.9
32 0.07648 3.56 347 22.5 24.2 23.3 23.4 23.2 23.5 22.4 24.3 24.4 22.3 23.4 23.3 24.3 22.3 23.5 23.3
33 0.07894 3.50 339 24.1 24.9 23.8 25.2 24.7 24.2 24.2 24.8 23.3 25.6 25.9 22.9 23.0 25.6 24.5 24.4
34 0.08140 3.45 358 22.3 20.9 20.0 23.2 22.3 20.7 21.4 21.6 22.0 21.1 21.3 21.8 20.3 22.9 21.7 21.5
35 0.08387 3.40 380 20.4 22.6 21.5 21.5 20.2 22.8 22.0 21.0 21.9 21.2 22.0 21.2 21.4 21.7 22.9 21.1
36 0.08633 3.36 365 21.1 21.4 20.6 21.9 20.3 22.2 20.9 21.7 22.0 20.7 21.7 20.8 21.3 21.2 22.0 21.1
37 0.08880 3.31 372 20.3 20.0 19.5 20.9 20.1 20.2 18.8 21.5 20.9 19.3 19.7 20.6 19.2 21.0 19.2 20.5
38 0.09126 3.27 360 19.3 17.2 18.6 17.9 17.3 19.3 18.6 17.9 18.6 18.0 18.6 18.0 18.5 18.1 19.3 18.0
39 0.09372 3.22 375 19.9 18.3 17.8 20.3 21.0 17.2 19.5 18.7 18.3 19.9 19.4 18.8 19.1 19.0 18.9 19.1
40 0.09619 3.18 407 17.5 17.4 17.7 17.2 18.8 16.1 18.5 16.4 16.9 18.0 17.1 17.9 19.0 15.9 17.6 17.4
41 0.09865 3.14 371 16.5 15.5 15.4 16.5 16.0 16.0 15.5 16.6 16.1 15.9 15.7 16.4 15.4 16.6 15.2 16.3
42 0.10112 3.11 411 14.1 13.9 13.7 14.4 14.0 14.0 14.6 13.5 13.0 15.0 14.0 14.0 13.9 14.2 13.5 14.2
43 0.10358 3.07 399 12.7 14.8 13.6 14.0 12.6 15.1 13.6 13.9 13.7 13.9 13.4 14.1 11.9 15.7 13.3 14.0
44 0.10604 3.04 394 11.4 12.1 11.5 11.9 11.9 11.5 10.9 12.6 12.3 11.0 12.0 11.4 12.2 11.2 11.8 11.7
45 0.10851 3.00 398 9.8 11.0 10.7 10.1 10.5 10.3 11.0 9.7 10.7 10.1 9.2 11.5 10.6 10.3 10.2 10.5
46 0.11097 2.97 430 10.6 9.1 9.9 9.7 10.4 9.2 9.6 9.9 9.0 10.5 9.4 10.1 10.4 9.2 8.4 10.2
47 0.11343 2.94 444 8.4 7.6 7.7 8.4 7.8 8.2 7.7 8.4 7.5 8.6 8.1 7.9 8.0 8.1 7.2 8.3
48 0.11590 2.91 406 7.1 6.3 6.5 6.9 6.7 6.7 7.0 6.4 6.4 6.9 6.9 6.5 6.8 6.5 7.0 6.6
49 0.11836 2.88 411 5.7 5.9 5.9 5.6 6.2 5.2 6.0 5.6 5.5 6.1 5.4 6.2 5.5 6.0 5.2 5.9
50 0.12083 2.85 448 5.8 5.4 6.0 5.2 5.7 5.6 5.1 6.1 5.5 5.7 5.5 5.7 5.3 5.9 4.9 5.8
51 0.12329 2.82 438 5.3 5.2 4.8 5.6 4.9 5.6 4.8 5.7 5.3 5.2 5.1 5.3 5.8 4.6 4.7 5.4
52 0.12575 2.79 440 3.7 4.5 4.0 4.3 3.7 4.5 4.3 3.9 4.0 4.2 3.9 4.4 4.1 4.1 4.0 4.2
53 0.12822 2.77 426 3.7 3.8 3.8 3.7 3.5 4.0 3.6 3.9 4.0 3.5 4.0 3.5 3.8 3.7 4.2 3.6
54 0.13068 2.74 490 3.5 3.6 3.6 3.5 3.5 3.6 3.6 3.5 3.3 3.7 3.6 3.5 3.6 3.4 3.4 3.5
55 0.13314 2.72 457 3.2 3.3 3.3 3.1 3.0 3.5 3.3 3.2 3.1 3.4 2.8 3.6 3.1 3.4 2.8 3.4
56 0.13561 2.69 431 2.8 3.4 3.1 3.0 3.1 3.1 2.9 3.2 3.3 2.8 2.6 3.6 3.2 3.0 2.6 3.2
57 0.13807 2.67 446 2.3 2.4 2.5 2.3 2.5 2.2 2.5 2.2 2.2 2.5 2.1 2.6 2.5 2.2 2.1 2.4
58 0.14054 2.64 470 2.5 2.3 2.5 2.3 2.3 2.5 2.5 2.3 2.3 2.5 2.3 2.5 2.5 2.3 2.3 2.4
59 0.14300 2.62 492 2.2 2.0 1.8 2.3 2.2 1.9 2.1 2.0 2.2 2.0 2.1 2.0 1.9 2.3 2.3 2.0
60 0.14546 2.60 469 1.7 1.9 1.5 2.0 1.8 1.8 1.9 1.6 1.8 1.7 1.9 1.6 1.7 1.9 2.1 1.6
Totals: 19071 20.1 20.3 20.0 20.4 20.2 20.2 20.1 20.2 20.2 20.2 20.2 20.2 20.1 20.3 20.2 20.2
Amplitudes will be scaled by 1.023 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_11_trunc.mtz
* Title:
mpr78_p21_11 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
mpr78_1
Unspecified
45.2896 100.0178 71.9303 90.0000 104.4158 90.0000
0.97946
* Number of Columns = 18
* Number of Reflections = 19053
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_foo SIGF_foo DANO_foo SIGDANO_foo 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)
45.2896 100.0178 71.9303 90.0000 104.4158 90.0000
* Resolution Range :
0.00010 0.14793 ( 100.000 - 2.600 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P21' (number 4)
Number of reflections input = 19071
Number of terms output = 19053
Number of terms rejected = 0
( 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 1 0 1.27 0.35
0 3 0 2.46 0.68
0 5 0 4.74 0.99
0 7 0 4.37 1.33
0 9 0 5.38 1.54
0 11 0 6.14 1.65
0 13 0 4.77 1.23
0 15 0 4.81 1.58
0 17 0 5.67 1.78
0 19 0 6.53 1.97
0 23 0 7.41 2.30
0 25 0 10.94 3.02
0 27 0 12.66 2.97
0 29 0 12.32 3.19
0 31 0 9.32 2.76
0 33 0 9.56 3.08
0 35 0 9.13 3.01
0 37 0 10.84 3.35
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) :
18379 13.2 23.1 31.7 39.1 46.0 51.6 56.9 61.5 65.5 69.0 2.92 17.45 163.26 0.18 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) :
692 22.4 32.4 38.4 45.2 49.7 52.9 57.1 59.7 63.6 65.8 5.93 43.39 2784.77 7.82 0.06
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 19071 3327.12 114.23 29.13 20.19 43.52 1.75 24.89 40.45
Minimum F = 0.578
with SD = 0.295
Maximum F = 317.592
with SD = 4.256
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: 38.14 38.86 61.04 43.86
$TEXT:Warning: $$ comment $$
WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid ***
$$
number A-AX reflections less than 30.0 degrees from dir1 10548
number B-AX reflections less than 30.0 degrees from dir2 10144
number C-AX reflections less than 30.0 degrees from dir3 10404
number overall reflections 76280
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.0s Elapsed: 0:01