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: 13:04:44
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_5 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_5_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 = 20210
* 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 0.15379 ( 100.000 - 2.550 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 : 0.0026
Number of bins : 60
Limits on H,K,L.. -17 to 17 0 to 39 0 to 28
Resolution limits in As = 100.00 2.55
as 4sinsq/lsq = 0.00010 0.15379
Resolution limits used for scaling in As = 4.00 2.55
as 4sinsq/lsq = 0.06250 0.15379
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 = 2.55
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 20210 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 -45+ *
0 | * *
* |
* | *
1 | *
| *
-50+ **
|
| * *
| *
|
|
+---+-------------+--------------+-------------+--------------+-------------+--------------+-------------+---------------
0 2 4 6 8 10 12 14
4*sinsq/lambdasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 25 - 60
Resolution range: 3.9900 2.5608
LSQ Line Gradient = -75.694572
Uncertainty in Gradient = 0.2800E+01
X Intercept = 0.5025E+00
Uncertainty in Intercept = 0.1553E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 75.695 SCALE = 0.60502
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 75.7:
$GRAPHS: Wilson plot -Suggested Bfactor 75.7: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 47 102 154345. 0.0018 23.74 33137 -1.53853 15269 -2.31336
2 152 167 151766. 0.0040 15.74 44353 -1.23015 40370 -1.32426
3 203 209 149091. 0.0065 12.42 39703 -1.32313 38563 -1.35226
4 272 271 146318. 0.0091 10.50 32517 -1.50401 32637 -1.50033
5 281 280 143749. 0.0117 9.23 23817 -1.79767 23902 -1.79410
6 319 319 141155. 0.0142 8.39 25665 -1.70473 25665 -1.70473
7 337 336 138689. 0.0168 7.71 29663 -1.54235 29751 -1.53938
8 387 387 136344. 0.0194 7.18 19739 -1.93256 19739 -1.93256
9 357 362 133891. 0.0219 6.75 15763 -2.13938 15545 -2.15329
10 365 397 131707. 0.0244 6.40 15713 -2.12607 14447 -2.21011
11 426 440 129456. 0.0269 6.10 16486 -2.06085 15961 -2.09319
12 439 442 127306. 0.0295 5.82 15301 -2.11871 15197 -2.12552
13 475 477 125167. 0.0321 5.58 17385 -1.97406 17312 -1.97827
14 494 496 123106. 0.0347 5.37 17355 -1.95919 17285 -1.96324
15 487 490 121134. 0.0373 5.18 15697 -2.04340 15601 -2.04955
16 515 517 119142. 0.0399 5.01 14714 -2.09150 14657 -2.09538
17 538 544 117223. 0.0423 4.86 14007 -2.12450 13853 -2.13559
18 548 552 115363. 0.0449 4.72 14018 -2.10774 13917 -2.11501
19 538 545 113540. 0.0475 4.59 12752 -2.18646 12588 -2.19939
20 574 584 111764. 0.0500 4.47 11162 -2.30388 10971 -2.32115
21 609 610 110013. 0.0526 4.36 12097 -2.20761 12077 -2.20926
22 608 608 108345. 0.0552 4.26 11379 -2.25356 11379 -2.25356
23 607 609 106673. 0.0578 4.16 11177 -2.25592 11140 -2.25921
24 634 634 105048. 0.0603 4.07 10360 -2.31645 10360 -2.31645
25 663 662 103513. 0.0628 3.99 10164 -2.32086 10179 -2.31935
26 674 676 101947. 0.0654 3.91 9833 -2.33876 9803 -2.34173
27 639 639 100420. 0.0680 3.84 9325 -2.37662 9325 -2.37662
28 694 694 98950. 0.0706 3.76 9963 -2.29570 9963 -2.29570
29 725 724 97512. 0.0731 3.70 8737 -2.41241 8749 -2.41103
30 698 700 96103. 0.0756 3.64 8071 -2.47715 8048 -2.48002
31 703 703 94735. 0.0782 3.58 8137 -2.45462 8137 -2.45462
32 762 764 93388. 0.0808 3.52 7424 -2.53205 7405 -2.53467
33 703 704 92077. 0.0834 3.46 6394 -2.66733 6384 -2.66875
34 784 790 90805. 0.0859 3.41 7063 -2.55381 7010 -2.56143
35 784 786 89526. 0.0885 3.36 6641 -2.60134 6624 -2.60389
36 751 751 88309. 0.0910 3.31 5658 -2.74770 5658 -2.74770
37 752 760 87103. 0.0936 3.27 5674 -2.73119 5614 -2.74177
38 849 856 85926. 0.0962 3.22 5936 -2.67239 5888 -2.68060
39 810 810 84765. 0.0987 3.18 4284 -2.98499 4284 -2.98499
40 797 799 83634. 0.1013 3.14 3634 -3.13605 3625 -3.13855
41 870 870 82532. 0.1038 3.10 4437 -2.92330 4437 -2.92330
42 788 790 81447. 0.1064 3.07 3507 -3.14514 3498 -3.14767
43 831 832 80380. 0.1090 3.03 2277 -3.56371 2275 -3.56491
44 866 866 79348. 0.1115 3.00 2357 -3.51656 2357 -3.51656
45 930 930 78312. 0.1141 2.96 1733 -3.81092 1733 -3.81092
46 841 843 77327. 0.1166 2.93 1446 -3.97925 1443 -3.98162
47 888 890 76339. 0.1192 2.90 1131 -4.21213 1128 -4.21438
48 885 884 75390. 0.1218 2.87 1154 -4.17922 1156 -4.17809
49 930 930 74451. 0.1243 2.84 1050 -4.26112 1050 -4.26112
50 918 920 73534. 0.1269 2.81 822 -4.49377 820 -4.49595
51 887 889 72623. 0.1294 2.78 728 -4.60326 726 -4.60551
52 1006 1006 71742. 0.1320 2.75 709 -4.61636 709 -4.61636
53 968 968 70872. 0.1347 2.72 630 -4.72300 630 -4.72300
54 851 854 70015. 0.1371 2.70 582 -4.78966 580 -4.79318
55 984 984 69190. 0.1397 2.68 497 -4.93569 497 -4.93569
56 974 976 68368. 0.1423 2.65 470 -4.98058 469 -4.98263
57 1011 1013 67569. 0.1448 2.63 450 -5.01096 449 -5.01293
58 982 982 66779. 0.1474 2.60 378 -5.17514 378 -5.17514
59 972 972 66006. 0.1500 2.58 354 -5.22866 354 -5.22866
60 1003 1000 65246. 0.1525 2.56 369 -5.17451 370 -5.17152
$$
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00010 0.00266 19.38 31148.9 998.1 25 52
2 0.00266 0.00522 13.84 43777.4 1346.2 77 84
3 0.00522 0.00778 11.33 39508.3 1073.8 102 105
4 0.00778 0.01035 9.83 32280.1 817.1 137 136
5 0.01035 0.01291 8.80 23732.5 580.6 141 140
6 0.01291 0.01547 8.04 25584.9 616.0 160 160
7 0.01547 0.01803 7.45 29574.8 724.6 169 168
8 0.01803 0.02059 6.97 19688.6 471.9 194 194
9 0.02059 0.02315 6.57 15718.6 386.9 179 181
10 0.02315 0.02571 6.24 15670.4 449.5 183 199
11 0.02571 0.02828 5.95 16485.6 439.9 213 220
12 0.02828 0.03084 5.69 15265.8 418.2 220 221
13 0.03084 0.03340 5.47 17348.1 465.9 238 239
14 0.03340 0.03596 5.27 17354.6 459.7 247 248
15 0.03596 0.03852 5.10 15665.2 428.5 244 245
16 0.03852 0.04108 4.93 14685.7 406.7 258 259
17 0.04108 0.04364 4.79 14007.3 377.5 269 272
18 0.04364 0.04621 4.65 14018.1 374.3 274 276
19 0.04621 0.04877 4.53 12752.1 347.4 269 273
20 0.04877 0.05133 4.41 11161.9 329.0 287 292
21 0.05133 0.05389 4.31 12077.5 346.6 305 305
22 0.05389 0.05645 4.21 11378.9 323.9 304 304
23 0.05645 0.05901 4.12 11158.5 330.9 304 305
24 0.05901 0.06157 4.03 10360.2 313.9 317 317
25 0.06157 0.06414 3.95 10148.6 322.1 332 331
26 0.06414 0.06670 3.87 9832.5 316.4 337 338
27 0.06670 0.06926 3.80 9310.8 306.1 320 320
28 0.06926 0.07182 3.73 9963.4 334.0 347 347
29 0.07182 0.07438 3.67 8725.0 300.9 363 362
30 0.07438 0.07694 3.61 8070.9 286.1 349 350
31 0.07694 0.07950 3.55 8125.8 285.0 352 352
32 0.07950 0.08207 3.49 7424.0 271.7 381 382
33 0.08207 0.08463 3.44 6384.5 253.0 352 352
34 0.08463 0.08719 3.39 7063.3 268.7 392 395
35 0.08719 0.08975 3.34 6640.5 265.6 392 393
36 0.08975 0.09231 3.29 5650.9 245.0 376 376
37 0.09231 0.09487 3.25 5674.0 251.4 376 380
38 0.09487 0.09743 3.20 5929.4 257.3 425 428
39 0.09743 0.10000 3.16 4284.0 223.2 405 405
40 0.10000 0.10256 3.12 3629.7 213.9 399 400
41 0.10256 0.10512 3.08 4436.6 236.1 435 435
42 0.10512 0.10768 3.05 3507.2 216.3 394 395
43 0.10768 0.11024 3.01 2274.7 194.0 416 416
44 0.11024 0.11280 2.98 2356.7 202.0 433 433
45 0.11280 0.11536 2.94 1732.9 190.6 465 465
46 0.11536 0.11793 2.91 1444.3 184.7 421 422
47 0.11793 0.12049 2.88 1130.9 182.2 444 445
48 0.12049 0.12305 2.85 1153.0 186.0 443 442
49 0.12305 0.12561 2.82 1050.2 184.5 465 465
50 0.12561 0.12817 2.79 822.0 184.6 459 460
51 0.12817 0.13073 2.77 726.8 181.5 444 445
52 0.13073 0.13329 2.74 709.4 181.3 503 503
53 0.13329 0.13586 2.71 629.9 183.6 484 484
54 0.13586 0.13842 2.69 581.5 180.1 426 427
55 0.13842 0.14098 2.66 497.2 185.4 492 492
56 0.14098 0.14354 2.64 469.7 183.8 487 488
57 0.14354 0.14610 2.62 449.9 181.2 506 507
58 0.14610 0.14866 2.59 377.7 186.7 491 491
59 0.14866 0.15122 2.57 353.8 181.4 486 486
60 0.15122 0.15379 2.55 368.9 189.9 502 500
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 19.38 25 21.5 37.5 26.1 24.4 24.1 26.8 29.5 20.0 25.5 25.0 30.1 20.1 29.4 22.1 33.1 21.7
2 0.00266 13.84 77 35.6 34.4 32.7 37.5 35.8 34.1 36.0 34.2 34.1 35.9 36.2 33.6 34.7 35.4 36.3 34.6
3 0.00522 11.33 102 39.0 40.6 39.7 40.2 39.7 40.1 40.8 39.1 39.3 40.6 38.2 41.8 39.6 40.3 38.4 40.5
4 0.00778 9.83 137 36.8 40.3 37.1 39.7 39.1 37.6 38.4 38.3 39.4 37.4 39.0 37.7 38.6 38.2 40.1 37.8
5 0.01035 8.80 141 37.8 38.6 36.5 40.2 37.5 38.8 38.5 37.9 36.8 39.7 38.5 37.8 37.2 39.1 37.3 38.4
6 0.01291 8.04 160 40.5 39.4 38.9 41.0 39.5 40.3 39.8 39.9 39.1 40.6 39.8 39.9 39.6 40.2 39.1 40.2
7 0.01547 7.45 169 37.1 40.3 37.9 39.7 39.0 38.7 38.4 39.3 38.6 39.0 40.0 37.7 39.2 38.4 39.3 38.7
8 0.01803 6.97 194 39.2 37.1 36.9 39.7 37.9 38.6 38.1 38.4 38.1 38.3 37.7 38.7 37.7 38.7 37.5 38.5
9 0.02059 6.57 179 36.5 38.1 37.1 37.4 37.1 37.4 36.7 37.8 37.6 36.8 39.0 35.2 38.2 36.1 38.8 36.6
10 0.02315 6.24 183 33.5 31.9 32.0 33.4 32.9 32.4 32.5 32.9 32.0 33.3 33.0 32.4 32.4 32.9 32.0 32.9
11 0.02571 5.95 213 33.0 34.2 33.4 33.8 32.7 34.5 33.2 34.0 34.3 32.9 34.1 33.1 33.4 33.9 34.3 33.3
12 0.02828 5.69 220 34.3 33.9 33.0 35.1 33.9 34.2 34.2 33.9 35.6 32.4 33.5 34.6 35.0 33.3 35.2 33.6
13 0.03084 5.47 238 33.2 35.5 33.8 34.8 35.2 33.4 34.5 34.1 34.7 33.9 34.0 34.5 34.2 34.3 34.6 34.2
14 0.03340 5.27 247 34.4 34.5 34.6 34.4 35.3 33.7 34.5 34.5 35.3 33.8 34.0 35.0 34.2 34.7 34.8 34.4
15 0.03596 5.10 244 32.6 33.9 32.5 33.9 32.5 33.9 33.9 32.5 32.1 34.6 33.5 33.0 33.8 32.5 32.9 33.3
16 0.03852 4.93 258 32.4 31.7 30.9 33.2 31.8 32.3 31.6 32.4 32.2 31.8 31.8 32.3 31.5 32.5 31.6 32.2
17 0.04108 4.79 269 33.4 33.3 32.7 34.1 33.7 32.9 32.6 34.1 33.9 32.8 33.9 32.8 33.5 33.2 33.7 33.2
18 0.04364 4.65 274 31.4 31.7 32.4 30.8 30.0 32.9 31.4 31.8 32.6 30.6 31.5 31.7 32.2 31.0 32.3 31.3
19 0.04621 4.53 269 32.0 32.4 31.9 32.4 30.9 33.5 33.3 31.1 32.9 31.3 32.0 32.4 31.4 32.9 33.9 31.6
20 0.04877 4.41 287 27.7 29.8 28.3 29.2 28.4 28.9 28.2 29.3 28.1 29.3 29.2 28.1 28.5 28.8 28.2 28.9
21 0.05133 4.31 305 30.1 32.2 32.2 30.1 31.0 31.3 31.1 31.1 31.0 31.2 31.7 30.4 31.0 31.2 31.6 30.9
22 0.05389 4.21 304 28.9 31.4 30.2 30.0 30.4 29.8 29.8 30.4 30.3 30.0 29.3 30.9 28.4 31.8 29.1 30.4
23 0.05645 4.12 304 29.1 29.1 28.4 29.8 29.8 28.4 27.9 30.3 29.2 29.0 28.5 29.6 28.7 29.4 27.3 29.6
24 0.05901 4.03 317 27.3 26.8 27.2 26.8 26.9 27.1 28.6 25.4 26.6 27.4 26.9 27.1 26.9 27.1 28.1 26.6
25 0.06157 3.95 332 25.9 24.9 24.7 26.1 25.2 25.6 25.3 25.6 26.3 24.5 25.7 25.2 25.2 25.6 26.4 25.1
26 0.06414 3.87 337 25.0 24.4 23.3 26.1 25.1 24.1 24.9 24.4 23.5 25.8 24.9 24.4 26.6 22.9 24.0 24.8
27 0.06670 3.80 320 25.6 23.3 23.7 25.0 24.4 24.3 23.7 25.1 24.4 24.4 24.3 24.5 24.8 23.9 23.6 24.6
28 0.06926 3.73 347 23.0 24.0 23.2 23.7 22.6 24.3 23.3 23.7 23.9 23.0 24.9 22.0 23.2 23.8 25.1 22.9
29 0.07182 3.67 363 22.3 23.6 22.1 23.9 22.8 23.1 23.6 22.4 23.4 22.5 22.6 23.3 23.0 22.9 23.7 22.7
30 0.07438 3.61 349 22.1 21.0 20.5 22.6 21.8 21.4 20.8 22.6 21.4 21.8 21.7 21.5 20.9 22.3 20.7 22.0
31 0.07694 3.55 352 20.9 22.1 21.5 21.5 21.7 21.3 20.6 22.4 22.1 20.9 21.6 21.4 22.3 20.6 21.3 21.6
32 0.07950 3.49 381 20.2 22.3 21.3 21.2 20.7 21.9 21.5 21.0 20.6 22.0 22.0 20.5 20.0 22.3 21.5 21.2
33 0.08207 3.44 352 20.0 18.1 17.9 20.4 19.1 19.0 19.8 18.5 18.7 19.4 18.9 19.2 18.4 19.7 19.3 19.0
34 0.08463 3.39 392 18.9 20.3 19.0 20.2 19.7 19.6 20.1 19.1 19.8 19.5 19.8 19.4 19.7 19.6 20.4 19.3
35 0.08719 3.34 392 18.2 18.7 18.4 18.5 16.7 20.2 17.5 19.5 19.0 17.8 18.2 18.7 17.4 19.5 17.8 18.7
36 0.08975 3.29 376 18.2 17.8 17.0 19.0 17.8 18.0 17.4 18.4 18.8 17.1 18.3 17.6 17.8 18.1 18.7 17.7
37 0.09231 3.25 376 17.6 16.1 16.7 17.0 17.2 16.4 17.6 16.1 16.5 17.2 17.1 16.6 17.5 16.1 17.4 16.6
38 0.09487 3.20 425 17.9 16.6 17.2 17.3 19.1 15.5 17.9 16.5 16.5 17.9 17.2 17.3 17.3 17.2 17.1 17.3
39 0.09743 3.16 405 15.0 14.8 14.5 15.3 15.7 14.1 14.9 15.0 14.7 15.1 14.3 15.5 16.2 13.7 14.0 15.2
40 0.10000 3.12 399 14.0 13.1 13.2 13.9 13.8 13.3 14.0 13.0 13.6 13.5 13.6 13.5 12.9 14.1 14.1 13.4
41 0.10256 3.08 435 13.0 13.2 13.4 12.9 12.2 14.1 13.0 13.2 12.7 13.6 13.2 13.0 12.2 14.2 12.6 13.3
42 0.10512 3.05 394 11.5 13.3 12.3 12.4 11.8 12.9 11.8 13.0 12.4 12.3 12.3 12.5 11.8 13.0 11.8 12.6
43 0.10768 3.01 416 9.8 10.8 10.0 10.6 10.1 10.5 10.6 10.0 11.0 9.5 10.0 10.6 10.7 9.9 11.0 10.0
44 0.11024 2.98 433 10.0 9.3 9.9 9.4 10.0 9.4 9.2 10.1 8.8 10.5 8.9 10.4 9.9 9.4 7.6 10.3
45 0.11280 2.94 465 8.2 7.9 8.0 8.1 8.3 7.8 8.4 7.7 7.7 8.4 8.1 8.0 7.9 8.2 8.0 8.0
46 0.11536 2.91 421 7.5 6.9 6.8 7.6 7.1 7.3 7.3 7.1 7.0 7.4 7.4 6.9 7.6 6.7 7.3 7.1
47 0.11793 2.88 444 6.0 6.0 6.1 5.8 6.4 5.5 6.1 5.9 5.8 6.2 5.6 6.5 5.6 6.4 5.5 6.2
48 0.12049 2.85 443 6.0 5.4 6.0 5.3 5.9 5.5 5.1 6.4 5.7 5.7 5.7 5.7 5.4 6.0 5.1 5.9
49 0.12305 2.82 465 5.4 5.4 5.1 5.6 4.9 5.8 5.0 5.7 5.3 5.4 5.2 5.6 5.9 4.8 4.7 5.6
50 0.12561 2.79 459 4.0 4.8 4.3 4.5 4.1 4.7 4.6 4.3 4.4 4.5 4.2 4.7 4.3 4.5 4.3 4.5
51 0.12817 2.77 444 3.8 4.1 3.9 4.0 3.8 4.2 3.9 4.1 4.3 3.7 4.1 3.8 4.1 3.8 4.3 3.8
52 0.13073 2.74 503 4.0 3.9 4.0 3.9 3.9 4.0 4.0 3.9 3.8 4.1 3.9 4.0 3.9 3.9 3.8 4.0
53 0.13329 2.71 484 3.4 3.7 3.8 3.3 3.2 3.9 3.5 3.6 3.5 3.6 3.1 3.9 3.5 3.5 3.0 3.7
54 0.13586 2.69 426 3.1 3.6 3.3 3.4 3.6 3.1 3.3 3.4 3.5 3.2 3.0 3.8 3.4 3.3 3.1 3.5
55 0.13842 2.66 492 2.8 2.7 2.7 2.7 2.9 2.6 2.9 2.6 2.5 3.0 2.5 2.9 2.9 2.6 2.5 2.8
56 0.14098 2.64 487 2.7 2.5 2.7 2.5 2.5 2.7 2.6 2.6 2.7 2.5 2.4 2.9 2.7 2.5 2.4 2.7
57 0.14354 2.62 506 2.7 2.4 2.3 2.8 2.6 2.5 2.5 2.5 2.6 2.4 2.7 2.3 2.3 2.7 2.8 2.4
58 0.14610 2.59 491 2.0 2.2 2.0 2.2 2.0 2.1 2.2 1.9 2.0 2.2 2.0 2.2 2.1 2.1 2.1 2.1
59 0.14866 2.57 486 2.1 1.9 2.0 2.0 2.0 2.0 2.2 1.9 2.0 2.0 2.0 2.0 2.1 1.9 2.2 2.0
60 0.15122 2.55 502 2.0 2.0 1.8 2.2 2.1 1.9 2.0 2.0 1.9 2.1 2.0 2.0 2.0 2.0 1.9 2.0
Totals: 20210 16.6 16.7 16.4 16.9 16.6 16.7 16.6 16.7 16.6 16.6 16.7 16.6 16.6 16.7 16.6 16.6
Amplitudes will be scaled by 0.778 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_5_trunc.mtz
* Title:
mpr78_p21_5 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 = 20191
* 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 0.15379 ( 100.000 - 2.550 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P21' (number 4)
Number of reflections input = 20210
Number of terms output = 20191
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 1.41 0.37
0 3 0 3.57 0.91
0 5 0 5.59 1.04
0 7 0 4.78 1.43
0 9 0 6.35 1.71
0 11 0 7.18 1.89
0 13 0 6.52 1.77
0 15 0 6.02 1.92
0 17 0 6.98 2.14
0 19 0 7.81 2.33
0 23 0 8.53 2.70
0 25 0 12.13 3.22
0 27 0 14.48 3.01
0 29 0 14.60 3.37
0 31 0 12.25 3.45
0 33 0 10.25 3.31
0 35 0 10.00 3.28
0 37 0 12.74 3.77
0 39 0 12.03 3.64
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) :
19489 10.5 20.2 28.6 36.4 43.4 49.6 55.3 60.2 64.4 68.4 2.73 15.61 141.71 0.34 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) :
721 20.2 29.7 36.1 43.1 48.0 52.3 56.0 59.2 63.5 65.7 2.82 11.96 64.69 15.43 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20210 6884.00 280.67 24.53 16.64 47.48 2.17 21.91 33.25
Minimum F = 0.696
with SD = 0.353
Maximum F = 364.260
with SD = 7.961
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: 42.19 42.50 66.10 47.84
$TEXT:Warning: $$ comment $$
WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid ***
$$
number A-AX reflections less than 30.0 degrees from dir1 11080
number B-AX reflections less than 30.0 degrees from dir2 10744
number C-AX reflections less than 30.0 degrees from dir3 11056
number overall reflections 80836
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.0s Elapsed: 0:00