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: 10:02:03
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_1 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_1_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
45.2897 100.0179 71.9303 90.0000 104.4157 90.0000
0.97946
* Number of Columns = 9
* Number of Reflections = 20209
* 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)
45.2897 100.0179 71.9303 90.0000 104.4157 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 = 315569.9
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 20209 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 = -75.777107
Uncertainty in Gradient = 0.2801E+01
X Intercept = 0.5024E+00
Uncertainty in Intercept = 0.1554E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 75.777 SCALE = 0.60507
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 75.8:
$GRAPHS: Wilson plot -Suggested Bfactor 75.8: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 32799 -1.54878 15113 -2.32361
2 150 167 151764. 0.0040 15.76 43630 -1.24659 39188 -1.35395
3 203 209 149091. 0.0065 12.42 39276 -1.33393 38149 -1.36306
4 272 271 146318. 0.0091 10.50 32255 -1.51212 32374 -1.50844
5 281 280 143749. 0.0117 9.23 23645 -1.80490 23730 -1.80134
6 319 319 141155. 0.0142 8.39 25547 -1.70934 25547 -1.70934
7 337 336 138689. 0.0168 7.71 29507 -1.54760 29595 -1.54463
8 387 387 136344. 0.0194 7.18 19637 -1.93776 19637 -1.93776
9 357 362 133891. 0.0219 6.75 15676 -2.14488 15460 -2.15879
10 365 397 131707. 0.0244 6.40 15625 -2.13171 14366 -2.21575
11 426 440 129456. 0.0269 6.10 16437 -2.06383 15914 -2.09616
12 439 442 127306. 0.0295 5.82 15244 -2.12243 15140 -2.12924
13 475 477 125167. 0.0321 5.58 17316 -1.97803 17243 -1.98223
14 494 496 123106. 0.0347 5.37 17246 -1.96545 17177 -1.96949
15 487 490 121134. 0.0373 5.18 15601 -2.04958 15505 -2.05572
16 515 517 119142. 0.0399 5.01 14617 -2.09810 14561 -2.10198
17 538 544 117223. 0.0423 4.86 13924 -2.13047 13770 -2.14156
18 548 552 115363. 0.0449 4.72 13970 -2.11117 13869 -2.11844
19 538 545 113540. 0.0475 4.59 12715 -2.18937 12552 -2.20230
20 572 584 111770. 0.0500 4.47 11148 -2.30514 10919 -2.32591
21 609 610 110013. 0.0526 4.36 12053 -2.21132 12033 -2.21296
22 608 608 108345. 0.0552 4.26 11337 -2.25724 11337 -2.25724
23 607 609 106673. 0.0578 4.16 11151 -2.25820 11115 -2.26149
24 634 634 105048. 0.0603 4.07 10336 -2.31882 10336 -2.31882
25 663 662 103513. 0.0628 3.99 10152 -2.32198 10168 -2.32047
26 674 676 101947. 0.0654 3.91 9815 -2.34052 9786 -2.34348
27 639 639 100420. 0.0680 3.84 9297 -2.37964 9297 -2.37964
28 694 694 98950. 0.0706 3.76 9946 -2.29743 9946 -2.29743
29 725 724 97512. 0.0731 3.70 8698 -2.41687 8710 -2.41549
30 698 700 96103. 0.0756 3.64 8043 -2.48057 8020 -2.48344
31 703 703 94735. 0.0782 3.58 8127 -2.45590 8127 -2.45590
32 762 764 93388. 0.0808 3.52 7401 -2.53514 7382 -2.53776
33 703 704 92077. 0.0834 3.46 6358 -2.67288 6349 -2.67430
34 784 790 90805. 0.0859 3.41 7032 -2.55819 6979 -2.56581
35 784 786 89526. 0.0885 3.36 6598 -2.60774 6581 -2.61029
36 751 751 88309. 0.0910 3.31 5638 -2.75124 5638 -2.75124
37 752 760 87103. 0.0936 3.27 5670 -2.73193 5610 -2.74251
38 849 856 85926. 0.0962 3.22 5911 -2.67666 5863 -2.68487
39 810 810 84765. 0.0987 3.18 4261 -2.99031 4261 -2.99031
40 797 799 83634. 0.1013 3.14 3618 -3.14058 3609 -3.14308
41 870 870 82532. 0.1038 3.10 4425 -2.92594 4425 -2.92594
42 788 790 81447. 0.1064 3.07 3491 -3.14984 3482 -3.15237
43 831 832 80380. 0.1090 3.03 2262 -3.57051 2259 -3.57171
44 866 866 79348. 0.1115 3.00 2352 -3.51871 2352 -3.51871
45 930 930 78312. 0.1141 2.96 1718 -3.81949 1718 -3.81949
46 841 843 77327. 0.1166 2.93 1441 -3.98282 1437 -3.98520
47 888 890 76341. 0.1192 2.90 1123 -4.21947 1120 -4.22172
48 885 884 75390. 0.1218 2.87 1149 -4.18360 1151 -4.18246
49 930 930 74451. 0.1243 2.84 1047 -4.26428 1047 -4.26428
50 918 920 73534. 0.1269 2.81 816 -4.50091 814 -4.50309
51 887 889 72623. 0.1294 2.78 723 -4.60997 721 -4.61222
52 1008 1008 71740. 0.1320 2.75 710 -4.61612 710 -4.61612
53 966 966 70872. 0.1347 2.72 627 -4.72824 627 -4.72824
54 851 854 70017. 0.1371 2.70 572 -4.80679 570 -4.81031
55 986 986 69189. 0.1397 2.68 495 -4.93922 495 -4.93922
56 976 978 68364. 0.1423 2.65 466 -4.98751 465 -4.98956
57 1007 1009 67569. 0.1448 2.63 446 -5.01975 445 -5.02173
58 982 982 66779. 0.1474 2.60 377 -5.17609 377 -5.17609
59 972 972 66006. 0.1500 2.58 352 -5.23267 352 -5.23267
60 1005 1004 65247. 0.1525 2.56 367 -5.17952 368 -5.17853
$$
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 30831.3 980.7 25 52
2 0.00266 0.00522 13.84 43055.6 1337.9 76 84
3 0.00522 0.00778 11.33 39083.9 1117.3 102 105
4 0.00778 0.01035 9.83 32019.3 855.4 137 136
5 0.01035 0.01291 8.80 23561.5 588.5 141 140
6 0.01291 0.01547 8.04 25467.1 629.7 160 160
7 0.01547 0.01803 7.45 29420.0 721.7 169 168
8 0.01803 0.02059 6.97 19586.4 472.5 194 194
9 0.02059 0.02315 6.57 15632.4 386.4 179 181
10 0.02315 0.02571 6.24 15582.3 457.8 183 199
11 0.02571 0.02828 5.95 16436.6 445.8 213 220
12 0.02828 0.03084 5.69 15209.1 429.3 220 221
13 0.03084 0.03340 5.47 17279.4 490.2 238 239
14 0.03340 0.03596 5.27 17246.3 474.9 247 248
15 0.03596 0.03852 5.10 15568.8 448.4 244 245
16 0.03852 0.04108 4.93 14589.1 423.8 258 259
17 0.04108 0.04364 4.79 13923.9 400.9 269 272
18 0.04364 0.04621 4.65 13970.0 397.3 274 276
19 0.04621 0.04877 4.53 12715.0 367.5 269 273
20 0.04877 0.05133 4.41 11148.4 343.8 286 292
21 0.05133 0.05389 4.31 12032.9 369.8 305 305
22 0.05389 0.05645 4.21 11337.1 344.7 304 304
23 0.05645 0.05901 4.12 11133.1 354.1 304 305
24 0.05901 0.06157 4.03 10335.6 334.4 317 317
25 0.06157 0.06414 3.95 10137.2 343.4 332 331
26 0.06414 0.06670 3.87 9815.3 337.8 337 338
27 0.06670 0.06926 3.80 9282.7 323.9 320 320
28 0.06926 0.07182 3.73 9946.2 360.3 347 347
29 0.07182 0.07438 3.67 8686.2 319.6 363 362
30 0.07438 0.07694 3.61 8043.4 304.7 349 350
31 0.07694 0.07950 3.55 8115.4 304.2 352 352
32 0.07950 0.08207 3.49 7401.1 288.2 381 382
33 0.08207 0.08463 3.44 6349.2 262.4 352 352
34 0.08463 0.08719 3.39 7032.4 282.4 392 395
35 0.08719 0.08975 3.34 6598.2 279.6 392 393
36 0.08975 0.09231 3.29 5630.9 254.2 376 376
37 0.09231 0.09487 3.25 5669.8 265.1 376 380
38 0.09487 0.09743 3.20 5904.2 268.0 425 428
39 0.09743 0.10000 3.16 4261.3 227.8 405 405
40 0.10000 0.10256 3.12 3613.3 217.2 399 400
41 0.10256 0.10512 3.08 4424.9 245.2 435 435
42 0.10512 0.10768 3.05 3490.7 220.0 394 395
43 0.10768 0.11024 3.01 2259.3 194.6 416 416
44 0.11024 0.11280 2.98 2351.7 203.3 433 433
45 0.11280 0.11536 2.94 1718.1 188.7 465 465
46 0.11536 0.11793 2.91 1439.1 182.2 421 422
47 0.11793 0.12049 2.88 1122.7 179.6 444 445
48 0.12049 0.12305 2.85 1147.9 183.3 443 442
49 0.12305 0.12561 2.82 1046.9 182.7 465 465
50 0.12561 0.12817 2.79 816.1 181.1 459 460
51 0.12817 0.13073 2.77 721.9 178.2 444 445
52 0.13073 0.13329 2.74 709.6 178.8 504 504
53 0.13329 0.13586 2.71 626.6 181.1 483 483
54 0.13586 0.13842 2.69 571.7 176.4 426 427
55 0.13842 0.14098 2.66 495.4 180.8 493 493
56 0.14098 0.14354 2.64 466.4 179.9 488 489
57 0.14354 0.14610 2.62 445.9 176.2 504 505
58 0.14610 0.14866 2.59 377.3 182.8 491 491
59 0.14866 0.15122 2.57 352.4 177.6 486 486
60 0.15122 0.15379 2.55 367.0 186.6 503 502
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 35.6 26.0 23.4 24.6 25.2 29.3 19.3 25.8 23.8 29.3 20.1 28.7 21.9 33.1 21.0
2 0.00266 13.84 76 34.5 33.8 32.4 36.1 35.4 32.6 35.2 33.4 33.6 34.8 35.3 32.9 34.1 34.3 35.6 33.7
3 0.00522 11.33 102 37.7 39.2 38.1 39.1 38.6 38.6 39.3 37.9 38.1 39.1 36.8 40.5 38.3 38.9 37.0 39.2
4 0.00778 9.83 137 36.3 38.7 36.1 38.7 38.0 36.7 37.4 37.3 38.7 36.1 37.9 36.9 37.4 37.3 39.2 36.8
5 0.01035 8.80 141 37.8 38.0 36.6 39.4 37.2 38.5 38.1 37.7 36.7 39.2 38.4 37.4 37.4 38.3 37.3 38.1
6 0.01291 8.04 160 39.5 39.5 38.6 40.5 38.9 40.2 39.5 39.5 38.9 40.1 39.2 39.9 39.3 39.8 38.6 39.8
7 0.01547 7.45 169 37.3 40.3 37.8 39.9 39.3 38.5 38.3 39.6 38.7 39.1 40.0 37.9 39.4 38.4 39.1 38.8
8 0.01803 6.97 194 39.5 37.5 37.3 40.0 38.5 38.7 38.5 38.7 38.4 38.8 37.8 39.4 37.7 39.4 37.5 39.0
9 0.02059 6.57 179 36.8 38.3 37.2 37.7 37.3 37.6 36.6 38.3 37.6 37.3 39.3 35.4 38.3 36.5 38.6 37.0
10 0.02315 6.24 183 34.1 31.8 32.2 33.7 33.2 32.7 32.8 33.1 32.4 33.4 33.1 32.8 32.4 33.3 32.4 33.1
11 0.02571 5.95 213 33.0 34.3 33.6 33.8 32.9 34.4 33.3 34.1 34.4 32.8 34.2 33.0 33.4 34.0 34.5 33.3
12 0.02828 5.69 220 33.6 33.4 32.5 34.5 33.3 33.7 33.6 33.4 34.9 32.0 33.2 33.8 34.5 32.7 34.8 33.1
13 0.03084 5.47 238 32.3 34.2 32.6 33.8 33.7 32.6 33.2 33.1 33.1 33.2 32.9 33.4 32.9 33.4 32.9 33.2
14 0.03340 5.27 247 33.5 33.4 33.4 33.4 34.3 32.6 33.6 33.2 34.2 32.8 33.1 33.7 33.3 33.5 34.1 33.2
15 0.03596 5.10 244 31.3 32.7 31.3 32.5 31.3 32.6 32.6 31.2 30.8 33.3 32.3 31.7 32.6 31.2 31.7 32.0
16 0.03852 4.93 258 31.2 30.6 29.9 31.9 30.4 31.4 30.7 31.1 31.0 30.8 30.6 31.3 30.4 31.4 30.5 31.0
17 0.04108 4.79 269 31.8 31.7 31.1 32.5 31.8 31.6 31.0 32.5 32.4 31.1 32.4 31.1 32.1 31.4 32.3 31.5
18 0.04364 4.65 274 29.8 30.3 30.8 29.3 28.7 31.2 29.8 30.3 31.0 29.2 30.0 30.1 30.6 29.5 30.7 29.8
19 0.04621 4.53 269 30.2 30.8 30.3 30.7 29.5 31.6 31.5 29.6 31.3 29.7 30.3 30.7 29.7 31.3 32.1 30.0
20 0.04877 4.41 286 26.8 28.4 27.0 28.1 27.2 27.8 27.0 28.1 27.1 28.0 28.1 27.0 27.4 27.6 27.1 27.7
21 0.05133 4.31 305 28.6 30.4 30.4 28.5 29.2 29.7 29.5 29.5 29.5 29.4 30.2 28.6 29.6 29.4 30.4 29.2
22 0.05389 4.21 304 27.5 29.9 28.7 28.5 28.7 28.6 28.4 28.8 28.6 28.7 27.9 29.4 27.1 30.1 27.6 29.0
23 0.05645 4.12 304 27.6 27.5 26.8 28.3 28.4 26.8 26.4 28.7 27.5 27.6 27.0 28.0 27.3 27.7 25.8 28.1
24 0.05901 4.03 317 25.8 25.8 26.0 25.6 25.6 26.0 27.2 24.3 25.2 26.3 25.7 25.8 25.6 26.0 26.6 25.5
25 0.06157 3.95 332 24.5 24.1 23.7 24.9 24.2 24.4 24.2 24.4 25.1 23.5 24.5 24.1 24.2 24.4 25.2 24.0
26 0.06414 3.87 337 24.0 23.2 22.3 24.9 23.9 23.2 23.9 23.2 22.6 24.5 23.9 23.3 25.4 21.9 23.2 23.7
27 0.06670 3.80 320 24.3 22.5 22.9 23.8 23.4 23.3 22.7 24.0 23.4 23.3 23.3 23.4 23.8 22.8 22.7 23.5
28 0.06926 3.73 347 22.0 22.7 22.1 22.7 21.5 23.2 22.1 22.6 22.8 21.9 23.6 21.1 22.1 22.6 23.8 21.9
29 0.07182 3.67 363 21.3 22.4 21.1 22.8 21.8 22.0 22.5 21.4 22.1 21.7 21.6 22.1 21.8 22.0 22.5 21.7
30 0.07438 3.61 349 21.1 20.0 19.6 21.5 20.9 20.3 19.8 21.5 20.4 20.8 20.6 20.6 19.8 21.4 19.7 20.9
31 0.07694 3.55 352 20.0 21.1 20.6 20.4 20.6 20.4 19.6 21.4 21.0 20.1 20.5 20.6 21.2 19.8 20.0 20.7
32 0.07950 3.49 381 19.3 21.2 20.2 20.4 19.7 20.9 20.5 20.0 19.7 20.9 20.9 19.6 19.0 21.3 20.6 20.1
33 0.08207 3.44 352 19.3 17.5 17.2 19.8 18.4 18.4 19.1 17.8 18.3 18.5 18.3 18.5 17.8 19.0 18.9 18.3
34 0.08463 3.39 392 18.1 19.5 18.3 19.4 19.0 18.7 19.3 18.3 18.9 18.7 18.9 18.7 18.8 18.8 19.5 18.6
35 0.08719 3.34 392 17.3 17.9 17.7 17.5 16.2 19.0 16.7 18.6 18.1 17.1 17.3 17.9 16.6 18.6 16.9 17.9
36 0.08975 3.29 376 17.5 17.2 16.6 18.1 17.3 17.3 16.8 17.8 18.0 16.6 17.6 17.0 17.2 17.4 17.8 17.2
37 0.09231 3.25 376 16.8 15.5 16.0 16.3 16.5 15.8 16.9 15.5 15.7 16.6 16.3 16.0 16.8 15.5 16.7 16.0
38 0.09487 3.20 425 17.1 15.9 16.5 16.5 18.1 15.0 17.0 16.0 16.0 17.1 16.5 16.5 16.6 16.4 16.5 16.5
39 0.09743 3.16 405 14.6 14.3 14.1 14.9 15.1 13.8 14.4 14.5 14.3 14.6 13.9 15.0 15.6 13.4 13.7 14.7
40 0.10000 3.12 399 13.6 12.8 12.8 13.5 13.5 12.9 13.6 12.7 13.2 13.2 13.3 13.1 12.6 13.7 13.7 13.0
41 0.10256 3.08 435 12.6 12.7 12.9 12.3 11.9 13.4 12.6 12.7 12.3 13.1 12.8 12.5 11.7 13.6 12.3 12.8
42 0.10512 3.05 394 11.0 12.9 11.9 12.0 11.5 12.4 11.4 12.5 12.0 12.0 11.9 12.0 11.6 12.4 11.4 12.2
43 0.10768 3.01 416 9.5 10.6 9.8 10.3 9.8 10.3 10.4 9.7 10.7 9.4 9.8 10.3 10.4 9.7 10.7 9.8
44 0.11024 2.98 433 9.7 9.1 9.7 9.1 9.7 9.2 9.0 9.9 8.6 10.2 8.7 10.1 9.7 9.2 7.5 10.1
45 0.11280 2.94 465 8.1 7.8 7.9 7.9 8.1 7.8 8.3 7.6 7.6 8.3 7.9 7.9 7.8 8.1 7.9 7.9
46 0.11536 2.91 421 7.5 6.9 6.8 7.5 7.1 7.3 7.3 7.0 7.0 7.4 7.5 6.9 7.6 6.7 7.4 7.1
47 0.11793 2.88 444 6.0 5.9 6.1 5.8 6.3 5.5 6.1 5.9 5.8 6.1 5.5 6.5 5.6 6.3 5.4 6.2
48 0.12049 2.85 443 5.9 5.4 6.0 5.3 5.9 5.4 5.1 6.3 5.6 5.7 5.7 5.6 5.3 6.0 5.1 5.9
49 0.12305 2.82 465 5.4 5.3 5.1 5.5 4.9 5.8 5.0 5.7 5.3 5.4 5.2 5.5 5.9 4.8 4.7 5.5
50 0.12561 2.79 459 4.1 4.9 4.4 4.5 4.1 4.8 4.6 4.4 4.4 4.6 4.3 4.7 4.4 4.6 4.3 4.5
51 0.12817 2.77 444 3.9 4.1 4.0 4.0 3.8 4.2 3.9 4.1 4.3 3.7 4.2 3.8 4.1 3.9 4.3 3.9
52 0.13073 2.74 504 4.0 4.0 4.0 3.9 3.9 4.1 4.1 3.9 3.9 4.1 4.0 4.0 4.0 4.0 4.0 4.0
53 0.13329 2.71 483 3.4 3.7 3.8 3.3 3.2 3.9 3.5 3.6 3.5 3.7 3.1 4.0 3.6 3.5 3.0 3.8
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 2.66 493 2.8 2.8 2.8 2.8 2.9 2.6 3.0 2.6 2.6 3.0 2.6 3.0 2.9 2.7 2.6 2.9
56 0.14098 2.64 488 2.7 2.6 2.8 2.5 2.5 2.8 2.6 2.7 2.7 2.6 2.4 2.9 2.8 2.5 2.5 2.7
57 0.14354 2.62 504 2.7 2.4 2.3 2.8 2.7 2.4 2.6 2.6 2.7 2.4 2.7 2.4 2.4 2.8 2.9 2.5
58 0.14610 2.59 491 2.0 2.2 2.1 2.2 2.1 2.2 2.3 1.9 2.1 2.2 2.0 2.2 2.1 2.1 2.2 2.1
59 0.14866 2.57 486 2.1 2.0 2.0 2.1 2.0 2.1 2.2 1.9 2.1 2.0 2.0 2.1 2.1 2.0 2.2 2.0
60 0.15122 2.55 503 2.1 2.0 1.9 2.2 2.1 1.9 2.0 2.1 1.9 2.1 2.0 2.0 2.0 2.0 1.9 2.1
Totals: 20209 16.1 16.2 15.9 16.3 16.1 16.1 16.1 16.2 16.1 16.1 16.1 16.1 16.1 16.2 16.1 16.1
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_1_trunc.mtz
* Title:
mpr78_p21_1 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
45.2897 100.0179 71.9303 90.0000 104.4157 90.0000
0.97946
* Number of Columns = 18
* Number of Reflections = 20190
* 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)
45.2897 100.0179 71.9303 90.0000 104.4157 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 = 20209
Number of terms output = 20190
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 1.31 0.33
0 3 0 3.36 0.80
0 5 0 5.56 0.92
0 7 0 4.27 1.27
0 9 0 5.71 1.53
0 11 0 6.77 1.69
0 13 0 6.26 1.64
0 15 0 5.20 1.68
0 17 0 6.06 1.88
0 19 0 7.01 2.08
0 23 0 8.17 2.58
0 25 0 11.75 3.21
0 27 0 14.68 3.10
0 29 0 14.65 3.29
0 31 0 11.29 3.11
0 33 0 10.00 3.23
0 35 0 10.17 3.31
0 37 0 12.47 3.71
0 39 0 12.45 3.61
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) :
19488 10.5 20.2 28.7 36.3 43.4 49.6 55.3 60.3 64.6 68.5 2.74 15.70 143.07 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 20.5 29.5 36.3 43.6 47.4 51.6 56.0 58.9 63.1 65.9 2.82 11.95 64.76 15.35 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20209 6849.17 288.21 23.76 16.13 47.34 2.17 21.86 32.22
Minimum F = 0.593
with SD = 0.304
Maximum F = 356.231
with SD = 6.668
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: 41.89 42.44 65.98 47.70
$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 10748
number C-AX reflections less than 30.0 degrees from dir3 11052
number overall reflections 80836
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.1s Elapsed: 0:01