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: 15:03:14
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_8 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_8_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 = 20204
* 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 20204 reflections were included in the Wilson plot
1
1 |
-20+ *
| *
|
| *
| * *
| *
-25+
| *
| * *
| * *
| * * * ** *
| * * *
-30+ **
| * * * * * *
| * *
| * *
| * *
-35+ * *
| **
|
| *
l | *
o |
g -40+ * *
( |
F |
P |
s | *
q | *
/ -45+
M |
n | *
( |
f | *
f |
) -50+ *
) | *
| *
|
|
* | *
1 -55+ * *
0 |
* | *
* | *
1 |
| * *
-60+ *
|
| * *
| *
|
-65+
+---+-------------+--------------+-------------+--------------+-------------+--------------+-------------+---------------
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 = -82.067169
Uncertainty in Gradient = 0.3097E+01
X Intercept = -0.1286E-01
Uncertainty in Intercept = 0.1717E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 82.067 SCALE = 1.01294
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 82.1:
$GRAPHS: Wilson plot -Suggested Bfactor 82.1: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 15115 -2.32353 6965 -3.09835
2 152 167 151766. 0.0040 15.74 20467 -2.00352 18629 -2.09764
3 201 209 149090. 0.0065 12.43 17826 -2.12387 17144 -2.16290
4 272 271 146318. 0.0091 10.50 14894 -2.28483 14949 -2.28115
5 279 280 143749. 0.0117 9.23 10745 -2.59362 10707 -2.59720
6 319 319 141155. 0.0142 8.39 11880 -2.47503 11880 -2.47503
7 337 336 138689. 0.0168 7.71 13702 -2.31467 13743 -2.31170
8 387 387 136344. 0.0194 7.18 9129 -2.70369 9129 -2.70369
9 357 362 133891. 0.0219 6.75 7296 -2.90963 7196 -2.92354
10 363 397 131707. 0.0245 6.40 7324 -2.88943 6697 -2.97897
11 426 440 129456. 0.0269 6.10 7651 -2.82851 7407 -2.86085
12 439 442 127306. 0.0295 5.82 7105 -2.88584 7056 -2.89265
13 475 477 125167. 0.0321 5.58 8074 -2.74101 8040 -2.74521
14 494 496 123106. 0.0347 5.37 8037 -2.72903 8004 -2.73307
15 487 490 121134. 0.0373 5.18 7268 -2.81346 7223 -2.81961
16 515 517 119142. 0.0399 5.01 6799 -2.86355 6773 -2.86742
17 538 544 117223. 0.0423 4.86 6471 -2.89678 6399 -2.90787
18 548 552 115363. 0.0449 4.72 6483 -2.87889 6436 -2.88616
19 538 545 113540. 0.0475 4.59 5899 -2.95743 5823 -2.97036
20 574 584 111764. 0.0500 4.47 5155 -3.07641 5067 -3.09368
21 609 610 110013. 0.0526 4.36 5580 -2.98134 5571 -2.98298
22 608 608 108345. 0.0552 4.26 5250 -3.02705 5250 -3.02705
23 607 609 106673. 0.0578 4.16 5157 -3.02937 5140 -3.03266
24 632 634 105048. 0.0603 4.07 4784 -3.08911 4769 -3.09227
25 663 662 103513. 0.0628 3.99 4680 -3.09630 4688 -3.09479
26 674 676 101947. 0.0654 3.91 4520 -3.11599 4506 -3.11895
27 639 639 100420. 0.0680 3.84 4287 -3.15384 4287 -3.15384
28 694 694 98950. 0.0706 3.76 4559 -3.07742 4559 -3.07742
29 725 724 97512. 0.0731 3.70 4007 -3.19192 4013 -3.19054
30 698 700 96103. 0.0756 3.64 3710 -3.25447 3699 -3.25733
31 703 703 94735. 0.0782 3.58 3726 -3.23562 3726 -3.23562
32 762 764 93388. 0.0808 3.52 3396 -3.31421 3387 -3.31683
33 703 704 92077. 0.0834 3.46 2921 -3.45066 2917 -3.45208
34 782 790 90805. 0.0859 3.41 3224 -3.33796 3192 -3.34814
35 784 786 89526. 0.0885 3.36 3025 -3.38759 3017 -3.39014
36 751 751 88309. 0.0910 3.31 2576 -3.53473 2576 -3.53473
37 752 760 87103. 0.0936 3.27 2579 -3.51987 2551 -3.53046
38 849 856 85926. 0.0962 3.22 2688 -3.46484 2666 -3.47305
39 810 810 84765. 0.0987 3.18 1929 -3.78292 1929 -3.78292
40 797 799 83634. 0.1013 3.14 1630 -3.93786 1626 -3.94036
41 870 870 82532. 0.1038 3.10 1996 -3.72226 1996 -3.72226
42 788 790 81447. 0.1064 3.07 1570 -3.94886 1566 -3.95139
43 831 832 80380. 0.1090 3.03 1004 -4.38286 1003 -4.38406
44 866 866 79348. 0.1115 3.00 1038 -4.33619 1038 -4.33619
45 930 930 78312. 0.1141 2.96 754 -4.64292 754 -4.64292
46 841 843 77327. 0.1166 2.93 621 -4.82482 619 -4.82719
47 888 890 76339. 0.1192 2.90 478 -5.07362 477 -5.07587
48 885 884 75390. 0.1218 2.87 489 -5.03893 489 -5.03780
49 928 930 74451. 0.1243 2.84 429 -5.15702 428 -5.15918
50 918 920 73534. 0.1269 2.81 334 -5.39535 333 -5.39753
51 887 889 72623. 0.1294 2.78 290 -5.52198 290 -5.52423
52 1006 1006 71742. 0.1320 2.75 287 -5.52242 287 -5.52242
53 968 968 70872. 0.1347 2.72 247 -5.66033 247 -5.66033
54 851 854 70015. 0.1371 2.70 223 -5.74899 222 -5.75251
55 984 984 69190. 0.1397 2.68 184 -5.92939 184 -5.92939
56 974 976 68368. 0.1423 2.65 172 -5.98564 172 -5.98769
57 1011 1013 67569. 0.1448 2.63 167 -6.00518 166 -6.00716
58 982 982 66779. 0.1474 2.60 130 -6.24001 130 -6.24001
59 972 972 66006. 0.1500 2.58 122 -6.29116 122 -6.29116
60 1003 1000 65246. 0.1525 2.56 126 -6.24581 127 -6.24282
$$
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 14207.7 352.3 25 52
2 0.00266 0.00522 13.84 20201.2 486.8 77 84
3 0.00522 0.00778 11.33 17738.2 390.7 101 105
4 0.00778 0.01035 9.83 14785.2 309.4 137 136
5 0.01035 0.01291 8.80 10706.6 208.1 140 140
6 0.01291 0.01547 8.04 11842.5 233.5 160 160
7 0.01547 0.01803 7.45 13661.7 264.0 169 168
8 0.01803 0.02059 6.97 9105.8 177.4 194 194
9 0.02059 0.02315 6.57 7276.1 146.5 179 181
10 0.02315 0.02571 6.24 7303.8 169.8 182 199
11 0.02571 0.02828 5.95 7650.9 167.1 213 220
12 0.02828 0.03084 5.69 7088.5 163.3 220 221
13 0.03084 0.03340 5.47 8057.0 184.8 238 239
14 0.03340 0.03596 5.27 8036.7 181.2 247 248
15 0.03596 0.03852 5.10 7252.7 169.9 244 245
16 0.03852 0.04108 4.93 6785.8 161.4 258 259
17 0.04108 0.04364 4.79 6470.8 153.1 269 272
18 0.04364 0.04621 4.65 6483.1 152.1 274 276
19 0.04621 0.04877 4.53 5898.6 142.0 269 273
20 0.04877 0.05133 4.41 5155.0 134.1 287 292
21 0.05133 0.05389 4.31 5571.2 143.1 305 305
22 0.05389 0.05645 4.21 5250.2 134.3 304 304
23 0.05645 0.05901 4.12 5148.8 137.8 304 305
24 0.05901 0.06157 4.03 4784.1 131.9 316 317
25 0.06157 0.06414 3.95 4673.4 134.6 332 331
26 0.06414 0.06670 3.87 4519.8 132.9 337 338
27 0.06670 0.06926 3.80 4280.0 129.3 320 320
28 0.06926 0.07182 3.73 4559.4 142.1 347 347
29 0.07182 0.07438 3.67 4001.5 126.9 363 362
30 0.07438 0.07694 3.61 3709.7 122.4 349 350
31 0.07694 0.07950 3.55 3721.2 122.5 352 352
32 0.07950 0.08207 3.49 3395.9 117.7 381 382
33 0.08207 0.08463 3.44 2917.0 107.6 352 352
34 0.08463 0.08719 3.39 3224.4 114.8 391 395
35 0.08719 0.08975 3.34 3025.1 116.0 392 393
36 0.08975 0.09231 3.29 2572.2 108.0 376 376
37 0.09231 0.09487 3.25 2578.5 109.2 376 380
38 0.09487 0.09743 3.20 2684.5 111.2 425 428
39 0.09743 0.10000 3.16 1928.9 97.7 405 405
40 0.10000 0.10256 3.12 1628.0 93.9 399 400
41 0.10256 0.10512 3.08 1995.6 103.1 435 435
42 0.10512 0.10768 3.05 1570.0 94.6 394 395
43 0.10768 0.11024 3.01 1002.7 85.7 416 416
44 0.11024 0.11280 2.98 1038.4 89.6 433 433
45 0.11280 0.11536 2.94 754.1 84.7 465 465
46 0.11536 0.11793 2.91 620.0 81.3 421 422
47 0.11793 0.12049 2.88 477.9 80.7 444 445
48 0.12049 0.12305 2.85 488.0 83.3 443 442
49 0.12305 0.12561 2.82 428.7 82.2 464 465
50 0.12561 0.12817 2.79 333.7 81.8 459 460
51 0.12817 0.13073 2.77 290.0 80.2 444 445
52 0.13073 0.13329 2.74 286.7 80.8 503 503
53 0.13329 0.13586 2.71 246.7 80.7 484 484
54 0.13586 0.13842 2.69 222.8 81.1 426 427
55 0.13842 0.14098 2.66 184.1 82.3 492 492
56 0.14098 0.14354 2.64 171.9 80.6 487 488
57 0.14354 0.14610 2.62 166.5 79.0 506 507
58 0.14610 0.14866 2.59 130.2 83.5 491 491
59 0.14866 0.15122 2.57 122.3 81.6 486 486
60 0.15122 0.15379 2.55 126.4 85.4 502 500
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 26.9 44.8 32.0 30.1 31.1 31.3 36.2 24.8 32.4 29.6 36.8 25.0 35.6 27.7 41.2 26.4
2 0.00266 13.84 77 44.2 42.9 41.3 46.1 44.4 42.6 44.7 42.7 42.9 44.4 45.5 41.5 43.5 43.7 45.9 42.9
3 0.00522 11.33 101 47.7 49.4 48.6 48.8 48.9 48.5 50.1 47.3 48.0 49.4 46.5 50.9 48.4 48.9 47.3 49.2
4 0.00778 9.83 137 44.8 48.5 44.7 48.3 47.4 45.5 46.5 46.4 48.2 44.7 46.4 46.5 46.4 46.4 48.3 45.8
5 0.01035 8.80 140 46.8 46.6 45.2 48.5 45.8 47.6 47.1 46.3 45.2 48.4 47.4 46.0 45.7 47.7 46.2 46.9
6 0.01291 8.04 160 48.7 48.4 48.0 49.1 47.8 49.4 48.5 48.6 47.9 49.2 48.4 48.7 48.3 48.8 47.7 48.8
7 0.01547 7.45 169 45.9 50.0 47.2 49.1 48.9 47.4 47.7 48.5 47.7 48.5 49.7 46.7 48.6 47.6 48.8 47.9
8 0.01803 6.97 194 48.1 45.2 45.2 48.5 46.3 47.3 46.2 47.3 46.4 47.1 45.9 47.6 45.5 47.9 45.0 47.4
9 0.02059 6.57 179 44.1 46.7 45.1 45.4 44.7 45.9 44.2 46.3 45.6 44.9 47.4 42.9 46.3 44.0 46.7 44.7
10 0.02315 6.24 182 41.0 38.6 39.0 40.6 40.3 39.3 39.5 40.0 39.3 40.1 40.1 39.5 38.9 40.5 39.4 39.9
11 0.02571 5.95 213 39.8 41.3 40.6 40.6 39.5 41.6 40.2 40.9 41.6 39.5 41.2 39.8 40.3 40.9 41.9 40.1
12 0.02828 5.69 220 40.7 39.7 38.8 41.5 40.0 40.4 40.6 39.8 42.0 38.2 39.7 40.6 41.4 39.2 42.0 39.5
13 0.03084 5.47 238 38.9 41.3 39.5 40.5 40.9 39.1 40.1 39.9 40.2 39.9 39.8 40.2 40.0 40.0 40.1 40.0
14 0.03340 5.27 247 40.1 40.1 40.1 40.0 40.9 39.3 40.4 39.7 41.2 39.1 39.8 40.4 39.8 40.3 41.2 39.7
15 0.03596 5.10 244 37.6 39.2 37.3 39.4 37.6 39.1 38.9 37.8 37.1 40.0 38.7 38.1 39.4 37.3 37.8 38.6
16 0.03852 4.93 258 37.2 36.0 35.4 37.8 36.1 37.1 36.2 37.0 36.7 36.5 36.3 37.0 36.0 37.2 36.0 36.8
17 0.04108 4.79 269 37.8 37.6 37.0 38.4 38.0 37.3 36.8 38.5 38.4 37.0 38.4 37.0 37.8 37.5 38.2 37.5
18 0.04364 4.65 274 35.5 36.1 36.8 34.8 33.8 37.5 35.4 36.2 37.3 34.4 35.7 35.9 36.5 35.1 36.7 35.5
19 0.04621 4.53 269 35.8 36.5 36.1 36.2 34.8 37.5 37.5 34.9 37.1 35.1 36.1 36.2 35.0 37.2 38.5 35.4
20 0.04877 4.41 287 30.8 33.4 31.4 32.7 31.6 32.4 31.5 32.5 31.6 32.5 32.6 31.4 31.9 32.1 31.7 32.1
21 0.05133 4.31 305 33.6 36.0 36.1 33.4 34.5 35.0 34.8 34.7 34.7 34.8 35.7 33.8 34.7 34.8 35.7 34.4
22 0.05389 4.21 304 32.0 35.0 33.5 33.3 33.9 33.0 32.9 33.9 33.4 33.4 32.5 34.4 31.4 35.4 32.0 33.9
23 0.05645 4.12 304 32.3 31.9 31.1 33.2 33.2 31.1 30.7 33.6 32.1 32.2 31.4 32.7 31.5 32.7 29.9 32.8
24 0.05901 4.03 316 29.9 29.4 29.9 29.4 29.3 30.0 31.6 27.7 29.2 30.1 29.6 29.7 29.5 29.8 31.0 29.2
25 0.06157 3.95 332 28.4 27.6 27.3 28.7 27.8 28.2 27.6 28.3 29.1 26.8 28.2 27.8 27.8 28.2 29.0 27.6
26 0.06414 3.87 337 27.5 26.4 25.5 28.4 27.5 26.3 27.4 26.5 25.4 28.4 27.4 26.5 29.2 24.9 26.3 27.1
27 0.06670 3.80 320 27.9 25.1 25.5 27.3 26.4 26.4 25.6 27.2 26.4 26.4 26.4 26.4 26.9 25.9 25.6 26.7
28 0.06926 3.73 347 24.8 25.7 24.9 25.6 24.3 26.1 24.9 25.5 25.9 24.6 26.9 23.6 24.8 25.7 27.1 24.5
29 0.07182 3.67 363 24.0 25.7 24.0 25.8 24.7 25.0 25.6 24.2 25.2 24.5 24.7 25.0 25.0 24.7 25.8 24.6
30 0.07438 3.61 349 23.6 22.4 21.8 24.2 23.5 22.7 22.1 24.2 22.8 23.3 23.1 23.0 22.3 23.9 22.0 23.5
31 0.07694 3.55 352 22.2 23.5 22.9 22.7 22.8 22.8 21.9 23.7 23.4 22.2 22.8 22.8 23.8 21.8 22.5 22.9
32 0.07950 3.49 381 21.4 23.7 22.5 22.6 21.9 23.2 22.8 22.2 21.9 23.2 23.3 21.7 20.9 23.9 22.9 22.4
33 0.08207 3.44 352 21.4 19.1 18.8 21.8 20.3 20.1 20.8 19.7 20.0 20.4 20.0 20.4 19.4 21.0 20.5 20.2
34 0.08463 3.39 391 20.0 21.6 20.2 21.5 21.1 20.6 21.3 20.4 21.1 20.6 21.3 20.4 21.0 20.7 22.0 20.5
35 0.08719 3.34 392 19.0 19.5 19.3 19.3 17.5 21.2 18.2 20.5 20.0 18.6 19.1 19.5 18.2 20.5 18.8 19.5
36 0.08975 3.29 376 18.8 18.6 17.6 19.9 18.6 18.8 18.2 19.2 19.6 17.8 19.2 18.2 18.6 18.8 19.7 18.4
37 0.09231 3.25 376 18.3 16.7 17.3 17.7 17.9 17.1 18.4 16.6 17.0 17.9 17.8 17.2 18.1 16.9 18.3 17.3
38 0.09487 3.20 425 18.7 17.2 17.9 18.0 19.9 16.2 18.6 17.3 17.2 18.7 17.8 18.2 18.2 17.8 17.7 18.1
39 0.09743 3.16 405 15.4 15.3 14.9 15.9 16.1 14.6 15.3 15.4 15.0 15.6 14.9 15.8 16.8 14.1 14.4 15.6
40 0.10000 3.12 399 14.5 13.4 13.5 14.4 14.2 13.7 14.5 13.4 14.0 13.9 13.8 14.1 13.2 14.7 14.4 13.8
41 0.10256 3.08 435 13.4 13.4 13.8 13.0 12.4 14.4 13.3 13.5 12.9 13.9 13.5 13.3 12.4 14.5 12.9 13.6
42 0.10512 3.05 394 11.4 13.6 12.4 12.6 11.9 13.0 11.9 13.0 12.4 12.6 12.5 12.5 11.8 13.2 11.8 12.7
43 0.10768 3.01 416 9.7 10.8 9.9 10.6 10.0 10.4 10.6 9.8 10.9 9.5 10.0 10.4 10.7 9.8 11.0 9.9
44 0.11024 2.98 433 10.0 9.3 10.0 9.3 10.0 9.3 9.2 10.1 8.7 10.6 8.8 10.4 9.9 9.4 7.4 10.4
45 0.11280 2.94 465 7.9 7.7 7.8 7.9 8.1 7.6 8.1 7.5 7.4 8.3 7.9 7.8 7.7 8.0 7.8 7.9
46 0.11536 2.91 421 7.3 6.6 6.6 7.3 6.8 7.1 7.1 6.7 6.8 7.1 7.2 6.7 7.4 6.4 7.3 6.8
47 0.11793 2.88 444 5.7 5.7 5.8 5.6 6.1 5.2 5.8 5.6 5.5 5.9 5.2 6.2 5.3 6.0 5.1 5.9
48 0.12049 2.85 443 5.6 5.1 5.7 5.0 5.5 5.2 4.8 6.0 5.3 5.4 5.4 5.3 4.9 5.7 4.8 5.5
49 0.12305 2.82 464 5.0 4.9 4.8 5.1 4.5 5.4 4.6 5.3 4.9 5.0 4.8 5.1 5.5 4.4 4.3 5.2
50 0.12561 2.79 459 3.7 4.4 4.0 4.1 3.7 4.4 4.2 3.9 4.0 4.1 3.9 4.3 4.0 4.1 4.0 4.1
51 0.12817 2.77 444 3.5 3.7 3.6 3.6 3.4 3.8 3.5 3.7 3.9 3.4 3.8 3.4 3.6 3.6 4.0 3.5
52 0.13073 2.74 503 3.5 3.5 3.6 3.4 3.5 3.5 3.6 3.4 3.3 3.7 3.5 3.5 3.5 3.5 3.5 3.5
53 0.13329 2.71 484 3.0 3.3 3.3 2.9 2.7 3.5 3.0 3.2 3.1 3.1 2.6 3.6 3.1 3.1 2.6 3.3
54 0.13586 2.69 426 2.6 3.1 2.9 2.9 3.2 2.6 2.8 2.9 3.1 2.7 2.5 3.3 2.9 2.9 2.6 3.0
55 0.13842 2.66 492 2.3 2.3 2.3 2.3 2.4 2.2 2.5 2.1 2.1 2.6 2.1 2.5 2.4 2.2 2.1 2.4
56 0.14098 2.64 487 2.3 2.1 2.2 2.1 2.1 2.3 2.2 2.2 2.2 2.1 2.0 2.4 2.3 2.0 2.1 2.2
57 0.14354 2.62 506 2.2 2.0 1.9 2.4 2.2 2.0 2.1 2.1 2.2 2.0 2.3 2.0 1.9 2.3 2.4 2.0
58 0.14610 2.59 491 1.5 1.8 1.5 1.7 1.6 1.6 1.8 1.4 1.6 1.7 1.6 1.7 1.6 1.6 1.7 1.6
59 0.14866 2.57 486 1.7 1.5 1.6 1.6 1.6 1.6 1.7 1.5 1.6 1.6 1.6 1.6 1.6 1.5 1.7 1.5
60 0.15122 2.55 502 1.6 1.5 1.4 1.7 1.6 1.5 1.5 1.6 1.4 1.6 1.6 1.5 1.5 1.6 1.4 1.5
Totals: 20204 18.2 18.3 18.0 18.5 18.2 18.3 18.2 18.3 18.2 18.2 18.3 18.2 18.1 18.3 18.3 18.2
Amplitudes will be scaled by 1.006 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_8_trunc.mtz
* Title:
mpr78_p21_8 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 = 20185
* 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 = 20204
Number of terms output = 20185
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 1.18 0.31
0 3 0 2.26 0.62
0 5 0 4.65 0.88
0 7 0 3.79 1.17
0 9 0 4.94 1.40
0 11 0 5.98 1.58
0 13 0 4.82 1.21
0 15 0 4.69 1.54
0 17 0 5.49 1.74
0 19 0 6.47 1.94
0 23 0 6.58 2.06
0 25 0 10.70 2.97
0 27 0 12.42 2.92
0 29 0 12.33 3.12
0 31 0 8.47 1.95
0 33 0 9.15 2.98
0 35 0 9.18 3.01
0 37 0 10.67 3.30
0 39 0 10.10 3.19
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) :
19486 13.7 23.3 31.5 38.9 45.5 51.2 56.4 61.1 65.0 68.6 2.95 17.68 165.29 0.16 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) :
718 22.7 31.9 38.0 44.2 48.5 52.8 56.5 59.3 63.5 65.7 2.94 12.57 68.83 6.95 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20204 3144.32 117.21 26.83 18.23 40.95 1.84 22.29 36.54
Minimum F = 0.569
with SD = 0.290
Maximum F = 312.188
with SD = 4.299
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: 36.16 36.60 57.50 41.26
$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 11044
number overall reflections 80812
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.1s Elapsed: 0:01