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: 15:50:02
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_9 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_9_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 = -82.090477
Uncertainty in Gradient = 0.3096E+01
X Intercept = -0.1680E-01
Uncertainty in Intercept = 0.1717E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 82.090 SCALE = 1.01694
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 45 102 154329. 0.0018 23.40 15802 -2.27893 6972 -3.09725
2 152 167 151766. 0.0040 15.74 20505 -2.00168 18663 -2.09579
3 203 209 149091. 0.0065 12.42 18234 -2.10127 17711 -2.13040
4 272 271 146318. 0.0091 10.50 14927 -2.28259 14982 -2.27890
5 279 280 143749. 0.0117 9.23 10771 -2.59124 10732 -2.59482
6 319 319 141155. 0.0142 8.39 11885 -2.47462 11885 -2.47462
7 337 336 138689. 0.0168 7.71 13678 -2.31648 13718 -2.31350
8 387 387 136344. 0.0194 7.18 9123 -2.70440 9123 -2.70440
9 357 362 133891. 0.0219 6.75 7292 -2.91019 7192 -2.92410
10 361 397 131707. 0.0244 6.40 7237 -2.90131 6581 -2.99637
11 426 440 129456. 0.0269 6.10 7626 -2.83174 7384 -2.86407
12 439 442 127306. 0.0295 5.82 7088 -2.88814 7040 -2.89495
13 475 477 125167. 0.0321 5.58 8049 -2.74407 8016 -2.74827
14 494 496 123106. 0.0347 5.37 8016 -2.73161 7984 -2.73565
15 487 490 121134. 0.0373 5.18 7242 -2.81693 7198 -2.82307
16 515 517 119142. 0.0399 5.01 6785 -2.86564 6758 -2.86952
17 538 544 117223. 0.0423 4.86 6451 -2.89980 6380 -2.91089
18 548 552 115363. 0.0449 4.72 6461 -2.88225 6414 -2.88952
19 538 545 113540. 0.0475 4.59 5880 -2.96068 5804 -2.97360
20 574 584 111764. 0.0500 4.47 5133 -3.08071 5045 -3.09798
21 609 610 110013. 0.0526 4.36 5556 -2.98581 5546 -2.98745
22 608 608 108345. 0.0552 4.26 5227 -3.03151 5227 -3.03151
23 607 609 106673. 0.0578 4.16 5136 -3.03352 5119 -3.03681
24 632 634 105048. 0.0603 4.07 4766 -3.09294 4751 -3.09610
25 663 662 103513. 0.0628 3.99 4661 -3.10039 4668 -3.09888
26 674 676 101947. 0.0654 3.91 4499 -3.12069 4485 -3.12365
27 639 639 100420. 0.0680 3.84 4272 -3.15721 4272 -3.15721
28 694 694 98950. 0.0706 3.76 4544 -3.08086 4544 -3.08086
29 725 724 97512. 0.0731 3.70 3985 -3.19749 3990 -3.19611
30 698 700 96103. 0.0756 3.64 3691 -3.25948 3681 -3.26234
31 703 703 94735. 0.0782 3.58 3704 -3.24171 3704 -3.24171
32 762 764 93388. 0.0808 3.52 3379 -3.31908 3370 -3.32170
33 703 704 92077. 0.0834 3.46 2909 -3.45485 2905 -3.45627
34 782 790 90805. 0.0859 3.41 3205 -3.34410 3172 -3.35428
35 784 786 89526. 0.0885 3.36 3011 -3.39211 3004 -3.39465
36 751 751 88309. 0.0910 3.31 2559 -3.54132 2559 -3.54132
37 752 760 87103. 0.0936 3.27 2559 -3.52745 2532 -3.53804
38 849 856 85926. 0.0962 3.22 2675 -3.46971 2653 -3.47792
39 810 810 84765. 0.0987 3.18 1919 -3.78805 1919 -3.78805
40 797 799 83634. 0.1013 3.14 1621 -3.94322 1617 -3.94572
41 870 870 82532. 0.1038 3.10 1984 -3.72793 1984 -3.72793
42 788 790 81447. 0.1064 3.07 1562 -3.95384 1558 -3.95637
43 831 832 80380. 0.1090 3.03 997 -4.38939 996 -4.39059
44 866 866 79348. 0.1115 3.00 1032 -4.34210 1032 -4.34210
45 930 930 78312. 0.1141 2.96 749 -4.65024 749 -4.65024
46 841 843 77327. 0.1166 2.93 618 -4.82905 617 -4.83142
47 888 890 76339. 0.1192 2.90 476 -5.07841 475 -5.08067
48 885 884 75390. 0.1218 2.87 484 -5.04756 485 -5.04643
49 930 930 74451. 0.1243 2.84 437 -5.13872 437 -5.13872
50 918 920 73534. 0.1269 2.81 331 -5.40309 330 -5.40527
51 887 889 72623. 0.1294 2.78 289 -5.52791 288 -5.53016
52 1006 1006 71742. 0.1320 2.75 284 -5.53134 284 -5.53134
53 968 968 70872. 0.1347 2.72 245 -5.66807 245 -5.66807
54 851 854 70015. 0.1371 2.70 220 -5.76086 220 -5.76437
55 984 984 69190. 0.1397 2.68 184 -5.92907 184 -5.92907
56 974 976 68368. 0.1423 2.65 171 -5.99268 170 -5.99473
57 1011 1013 67569. 0.1448 2.63 165 -6.01528 165 -6.01726
58 982 982 66779. 0.1474 2.60 128 -6.25498 128 -6.25498
59 972 972 66006. 0.1500 2.58 122 -6.29549 122 -6.29549
60 1003 1000 65246. 0.1525 2.56 127 -6.24316 127 -6.24016
$$
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 14814.6 355.5 24 52
2 0.00266 0.00522 13.84 20238.5 468.2 77 84
3 0.00522 0.00778 11.33 18144.6 394.3 102 105
4 0.00778 0.01035 9.83 14818.4 300.4 137 136
5 0.01035 0.01291 8.80 10732.2 208.7 140 140
6 0.01291 0.01547 8.04 11847.4 233.0 160 160
7 0.01547 0.01803 7.45 13637.1 261.4 169 168
8 0.01803 0.02059 6.97 9099.3 177.7 194 194
9 0.02059 0.02315 6.57 7272.0 146.9 179 181
10 0.02315 0.02571 6.24 7217.5 167.5 181 199
11 0.02571 0.02828 5.95 7626.3 166.8 213 220
12 0.02828 0.03084 5.69 7072.3 160.7 220 221
13 0.03084 0.03340 5.47 8032.4 182.2 238 239
14 0.03340 0.03596 5.27 8016.0 177.5 247 248
15 0.03596 0.03852 5.10 7227.6 166.5 244 245
16 0.03852 0.04108 4.93 6771.6 158.5 258 259
17 0.04108 0.04364 4.79 6451.3 149.2 269 272
18 0.04364 0.04621 4.65 6461.3 147.2 274 276
19 0.04621 0.04877 4.53 5879.5 138.1 269 273
20 0.04877 0.05133 4.41 5132.9 130.8 287 292
21 0.05133 0.05389 4.31 5546.4 138.3 305 305
22 0.05389 0.05645 4.21 5226.9 129.5 304 304
23 0.05645 0.05901 4.12 5127.4 133.7 304 305
24 0.05901 0.06157 4.03 4765.9 128.2 316 317
25 0.06157 0.06414 3.95 4654.4 130.2 332 331
26 0.06414 0.06670 3.87 4498.6 129.0 337 338
27 0.06670 0.06926 3.80 4265.6 125.1 320 320
28 0.06926 0.07182 3.73 4543.8 136.9 347 347
29 0.07182 0.07438 3.67 3979.3 123.7 363 362
30 0.07438 0.07694 3.61 3691.2 117.9 349 350
31 0.07694 0.07950 3.55 3698.6 119.1 352 352
32 0.07950 0.08207 3.49 3379.3 114.8 381 382
33 0.08207 0.08463 3.44 2904.8 105.3 352 352
34 0.08463 0.08719 3.39 3204.7 111.3 391 395
35 0.08719 0.08975 3.34 3011.5 113.4 392 393
36 0.08975 0.09231 3.29 2555.3 105.2 376 376
37 0.09231 0.09487 3.25 2559.0 105.5 376 380
38 0.09487 0.09743 3.20 2671.4 108.8 425 428
39 0.09743 0.10000 3.16 1919.1 96.4 405 405
40 0.10000 0.10256 3.12 1619.3 93.0 399 400
41 0.10256 0.10512 3.08 1984.3 101.8 435 435
42 0.10512 0.10768 3.05 1562.2 93.3 394 395
43 0.10768 0.11024 3.01 996.2 85.4 416 416
44 0.11024 0.11280 2.98 1032.2 89.1 433 433
45 0.11280 0.11536 2.94 748.6 84.7 465 465
46 0.11536 0.11793 2.91 617.4 81.2 421 422
47 0.11793 0.12049 2.88 475.6 81.0 444 445
48 0.12049 0.12305 2.85 483.8 83.1 443 442
49 0.12305 0.12561 2.82 436.7 83.0 465 465
50 0.12561 0.12817 2.79 331.1 81.9 459 460
51 0.12817 0.13073 2.77 288.3 80.9 444 445
52 0.13073 0.13329 2.74 284.1 80.7 503 503
53 0.13329 0.13586 2.71 244.8 81.2 484 484
54 0.13586 0.13842 2.69 220.2 81.3 426 427
55 0.13842 0.14098 2.66 184.1 82.8 492 492
56 0.14098 0.14354 2.64 170.7 80.5 487 488
57 0.14354 0.14610 2.62 164.8 79.6 506 507
58 0.14610 0.14866 2.59 128.3 84.0 491 491
59 0.14866 0.15122 2.57 121.8 81.6 486 486
60 0.15122 0.15379 2.55 126.7 86.3 502 500
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 24 29.4 45.1 35.8 30.4 31.4 35.9 39.7 25.7 33.1 33.6 37.6 28.3 35.6 31.4 41.8 29.1
2 0.00266 13.84 77 45.3 43.4 42.3 46.7 44.8 43.9 45.8 43.3 43.5 45.3 45.6 43.0 44.2 44.6 46.1 43.9
3 0.00522 11.33 102 48.0 50.1 48.6 49.9 49.7 48.8 50.5 47.9 48.2 50.3 47.2 51.4 48.7 49.7 47.5 49.9
4 0.00778 9.83 137 44.7 49.2 44.8 48.7 47.6 45.8 46.8 46.5 48.3 45.2 46.9 46.5 47.2 46.2 48.7 46.1
5 0.01035 8.80 140 46.5 46.8 45.1 48.6 46.1 47.2 46.6 46.8 45.4 48.0 47.0 46.3 46.0 47.3 45.6 47.0
6 0.01291 8.04 160 48.7 48.5 47.9 49.4 48.0 49.2 48.9 48.2 48.0 49.2 48.3 48.9 48.2 49.0 48.1 48.7
7 0.01547 7.45 169 45.8 50.0 47.1 49.0 48.7 47.4 47.7 48.5 47.4 48.7 49.7 46.5 48.5 47.5 48.6 47.9
8 0.01803 6.97 194 48.2 45.0 45.1 48.5 46.2 47.3 46.4 47.1 46.5 47.0 46.1 47.4 45.6 47.7 45.5 47.1
9 0.02059 6.57 179 43.9 46.3 44.7 45.3 44.6 45.5 44.2 45.8 45.3 44.7 47.2 42.5 46.2 43.6 46.7 44.4
10 0.02315 6.24 181 41.0 38.4 39.0 40.3 40.5 39.0 39.5 39.8 39.4 39.9 40.1 39.3 38.6 40.6 39.6 39.7
11 0.02571 5.95 213 39.8 41.1 40.5 40.4 39.1 41.8 40.1 40.8 41.4 39.4 41.0 39.9 40.1 40.9 41.5 40.1
12 0.02828 5.69 220 41.2 39.9 39.0 42.0 40.3 40.8 41.1 40.0 42.4 38.5 39.9 41.1 41.8 39.5 42.4 39.9
13 0.03084 5.47 238 39.4 41.9 40.0 41.2 41.7 39.3 40.8 40.2 40.7 40.4 40.3 40.8 40.7 40.4 40.7 40.5
14 0.03340 5.27 247 40.5 40.6 40.8 40.4 41.7 39.6 41.0 40.1 41.9 39.4 40.3 40.8 40.2 40.9 42.0 40.1
15 0.03596 5.10 244 38.2 39.6 38.1 39.6 38.1 39.6 39.3 38.5 37.6 40.5 39.1 38.7 40.0 37.7 38.0 39.2
16 0.03852 4.93 258 37.7 36.5 35.9 38.3 36.6 37.6 36.7 37.5 37.2 37.0 36.8 37.4 36.5 37.7 36.6 37.3
17 0.04108 4.79 269 38.3 38.3 37.6 39.1 38.7 37.7 37.3 39.3 39.1 37.5 39.0 37.6 38.6 38.0 38.8 38.1
18 0.04364 4.65 274 36.2 37.0 37.7 35.7 34.4 38.6 36.2 37.1 38.3 35.1 36.4 37.0 37.4 35.9 37.5 36.4
19 0.04621 4.53 269 36.5 37.2 36.9 37.0 35.5 38.3 38.5 35.5 37.8 35.8 36.8 37.0 35.7 38.1 39.4 36.1
20 0.04877 4.41 287 31.4 34.1 32.0 33.3 32.0 33.2 32.0 33.3 32.1 33.2 33.2 32.0 32.5 32.7 32.1 32.8
21 0.05133 4.31 305 34.5 36.9 37.0 34.3 35.4 35.8 35.9 35.4 35.7 35.6 36.6 34.5 35.6 35.7 37.0 35.2
22 0.05389 4.21 304 32.6 36.0 34.5 34.1 34.9 33.7 33.7 34.9 34.4 34.1 33.4 35.2 32.1 36.4 32.8 34.7
23 0.05645 4.12 304 32.9 32.7 31.7 34.0 33.9 31.8 31.3 34.3 32.8 32.8 32.1 33.4 32.1 33.5 30.5 33.5
24 0.05901 4.03 316 30.5 30.0 30.5 29.9 29.8 30.6 32.3 28.1 29.9 30.5 30.3 30.2 30.1 30.4 32.0 29.6
25 0.06157 3.95 332 29.0 28.2 27.8 29.4 28.3 28.8 28.1 29.0 29.7 27.4 28.7 28.4 28.4 28.7 29.4 28.3
26 0.06414 3.87 337 28.0 26.9 26.0 29.0 28.1 26.8 27.8 27.1 25.9 29.0 27.9 27.0 29.8 25.4 26.7 27.7
27 0.06670 3.80 320 28.6 25.5 26.0 27.9 27.1 26.8 26.1 27.8 26.9 27.0 26.9 27.0 27.4 26.5 26.1 27.3
28 0.06926 3.73 347 25.4 26.2 25.6 26.0 24.9 26.6 25.4 26.1 26.5 25.1 27.5 24.1 25.4 26.2 27.7 25.1
29 0.07182 3.67 363 24.5 26.0 24.4 26.2 25.2 25.3 26.0 24.6 25.6 24.8 25.1 25.4 25.5 25.0 26.4 24.9
30 0.07438 3.61 349 24.2 22.7 22.2 24.7 23.8 23.3 22.5 24.7 23.2 23.9 23.6 23.4 22.7 24.4 22.3 24.0
31 0.07694 3.55 352 22.7 23.8 23.3 23.1 23.2 23.3 22.2 24.2 23.8 22.7 23.3 23.1 24.3 22.1 22.9 23.4
32 0.07950 3.49 381 21.6 24.1 22.9 22.8 22.3 23.6 23.2 22.6 22.2 23.6 23.6 22.0 21.3 24.2 23.2 22.7
33 0.08207 3.44 352 21.7 19.3 19.0 22.2 20.7 20.4 21.0 20.1 20.3 20.7 20.3 20.7 19.6 21.4 20.6 20.5
34 0.08463 3.39 391 20.4 22.1 20.5 22.0 21.4 21.1 21.7 20.9 21.7 20.8 21.8 20.8 21.4 21.1 22.6 20.8
35 0.08719 3.34 392 19.2 20.0 19.5 19.7 17.7 21.6 18.5 20.9 20.5 18.7 19.5 19.8 18.5 20.8 19.3 19.8
36 0.08975 3.29 376 19.3 18.7 17.8 20.2 18.8 19.1 18.4 19.5 19.9 18.0 19.4 18.6 19.0 19.0 19.7 18.7
37 0.09231 3.25 376 18.7 17.0 17.7 18.0 18.2 17.4 18.7 16.9 17.4 18.2 18.1 17.5 18.4 17.2 18.6 17.6
38 0.09487 3.20 425 19.1 17.6 18.2 18.4 20.3 16.5 19.0 17.6 17.5 19.2 18.1 18.6 18.5 18.2 17.9 18.5
39 0.09743 3.16 405 15.6 15.4 15.0 16.1 16.4 14.7 15.5 15.6 15.1 15.9 15.0 16.0 17.0 14.2 14.5 15.9
40 0.10000 3.12 399 14.6 13.5 13.6 14.5 14.4 13.8 14.5 13.6 14.1 14.1 14.0 14.2 13.2 14.9 14.4 14.0
41 0.10256 3.08 435 13.4 13.7 13.9 13.2 12.6 14.7 13.4 13.7 13.2 14.0 13.7 13.5 12.6 14.7 13.1 13.7
42 0.10512 3.05 394 11.5 13.8 12.6 12.7 12.0 13.1 12.1 13.1 12.6 12.6 12.6 12.7 11.9 13.4 12.0 12.8
43 0.10768 3.01 416 9.8 10.8 10.0 10.6 10.1 10.5 10.7 9.9 11.0 9.5 10.1 10.5 10.8 9.8 11.2 10.0
44 0.11024 2.98 433 10.1 9.4 10.1 9.4 10.1 9.4 9.3 10.2 8.8 10.7 8.9 10.6 10.1 9.5 7.5 10.5
45 0.11280 2.94 465 7.9 7.8 7.8 7.9 8.1 7.6 8.2 7.5 7.4 8.3 7.9 7.8 7.8 8.0 7.8 7.9
46 0.11536 2.91 421 7.4 6.6 6.6 7.3 6.8 7.1 7.1 6.8 6.8 7.0 7.2 6.7 7.4 6.4 7.3 6.8
47 0.11793 2.88 444 5.6 5.7 5.8 5.6 6.1 5.2 5.8 5.5 5.4 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 5.0 5.7 4.8 5.6
49 0.12305 2.82 465 4.9 4.9 4.7 5.1 4.5 5.4 4.6 5.3 4.9 5.0 4.8 5.1 5.5 4.3 4.3 5.1
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 3.9 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 3.3 3.8 3.4 3.6 3.5 3.9 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 3.6 3.5 3.5 3.5 3.5 3.4 3.5
53 0.13329 2.71 484 2.9 3.2 3.3 2.9 2.7 3.5 3.0 3.2 3.1 3.1 2.6 3.5 3.1 3.1 2.5 3.3
54 0.13586 2.69 426 2.6 3.1 2.9 2.8 3.1 2.6 2.8 2.9 3.0 2.7 2.5 3.3 2.9 2.8 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 2.0 2.6 2.1 2.5 2.4 2.2 2.1 2.4
56 0.14098 2.64 487 2.2 2.1 2.2 2.1 2.1 2.3 2.2 2.1 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 2.3 2.2 2.0 2.1 2.1 2.2 2.0 2.2 1.9 1.9 2.3 2.4 2.0
58 0.14610 2.59 491 1.4 1.7 1.4 1.7 1.5 1.6 1.7 1.4 1.5 1.6 1.5 1.6 1.6 1.5 1.6 1.5
59 0.14866 2.57 486 1.6 1.5 1.6 1.6 1.6 1.6 1.7 1.4 1.6 1.5 1.5 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 1.4 1.5 1.5 1.4 1.6 1.5 1.5 1.5 1.5 1.4 1.5
Totals: 20204 18.4 18.5 18.2 18.7 18.4 18.5 18.4 18.5 18.5 18.4 18.5 18.4 18.4 18.5 18.5 18.4
Amplitudes will be scaled by 1.008 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_9_trunc.mtz
* Title:
mpr78_p21_9 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 1.24 0.34
0 3 0 2.42 0.67
0 5 0 4.67 0.97
0 7 0 4.24 1.29
0 9 0 5.34 1.53
0 11 0 6.31 1.71
0 13 0 4.84 1.22
0 15 0 5.27 1.72
0 17 0 5.89 1.86
0 19 0 6.64 2.01
0 23 0 6.62 2.08
0 25 0 10.62 2.96
0 27 0 12.37 2.90
0 29 0 12.35 3.11
0 31 0 9.24 2.72
0 33 0 9.15 2.98
0 35 0 8.97 2.96
0 37 0 10.66 3.30
0 39 0 10.26 3.23
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) :
19485 13.6 23.4 31.7 38.8 45.5 51.2 56.4 61.1 65.0 68.6 2.95 17.75 166.26 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) :
719 22.4 32.3 38.0 44.6 49.0 52.7 56.6 59.5 63.3 65.8 2.97 12.69 69.91 7.02 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20204 3136.54 115.51 27.15 18.46 40.96 1.84 22.26 37.01
Minimum F = 0.570
with SD = 0.291
Maximum F = 311.610
with SD = 4.158
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 36.61 57.49 41.28
$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 11048
number overall reflections 80812
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.1s Elapsed: 0:01