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: 11:51:15
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_4 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_4_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 = 20205
* 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 20205 reflections were included in the Wilson plot
1
1 |
| *
| *
|
|
-15+ * * *
|
| *
| *
|
| * *
-20+ * *
| * * * *
| ** * *
| * **
| * * * * *
| * *
-25+ * *
| * *
| * * *
| **
|
l |
o | * *
g -30+
( | * *
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 = -74.798767
Uncertainty in Gradient = 0.2754E+01
X Intercept = 0.4649E+00
Uncertainty in Intercept = 0.1527E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 74.799 SCALE = 0.62821
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 74.8:
$GRAPHS: Wilson plot -Suggested Bfactor 74.8: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 33365 -1.53169 15374 -2.30652
2 152 167 151766. 0.0040 15.74 45334 -1.20829 41262 -1.30240
3 203 209 149091. 0.0065 12.42 40168 -1.31148 39015 -1.34061
4 272 271 146318. 0.0091 10.50 32807 -1.49514 32928 -1.49146
5 279 280 143749. 0.0117 9.23 24097 -1.78598 24011 -1.78956
6 319 319 141155. 0.0142 8.39 25875 -1.69659 25875 -1.69659
7 337 336 138689. 0.0168 7.71 29734 -1.53995 29822 -1.53697
8 387 387 136344. 0.0194 7.18 19840 -1.92746 19840 -1.92746
9 357 362 133891. 0.0219 6.75 15846 -2.13413 15627 -2.14804
10 361 397 131707. 0.0244 6.40 15705 -2.12658 14281 -2.22164
11 426 440 129456. 0.0269 6.10 16538 -2.05769 16012 -2.09003
12 437 442 127306. 0.0295 5.82 15323 -2.11726 15149 -2.12864
13 475 477 125167. 0.0321 5.58 17445 -1.97058 17372 -1.97478
14 494 496 123106. 0.0347 5.37 17398 -1.95672 17327 -1.96076
15 487 490 121134. 0.0373 5.18 15728 -2.04146 15632 -2.04760
16 515 517 119142. 0.0399 5.01 14716 -2.09140 14659 -2.09528
17 538 544 117223. 0.0423 4.86 14005 -2.12464 13851 -2.13573
18 548 552 115363. 0.0449 4.72 14014 -2.10806 13912 -2.11534
19 538 545 113540. 0.0475 4.59 12750 -2.18664 12586 -2.19957
20 572 584 111763. 0.0500 4.47 11196 -2.30083 10966 -2.32159
21 609 610 110013. 0.0526 4.36 12090 -2.20824 12070 -2.20988
22 608 608 108345. 0.0552 4.26 11355 -2.25570 11355 -2.25570
23 607 609 106673. 0.0578 4.16 11160 -2.25747 11123 -2.26076
24 634 634 105048. 0.0603 4.07 10358 -2.31667 10358 -2.31667
25 663 662 103513. 0.0628 3.99 10157 -2.32158 10172 -2.32008
26 674 676 101947. 0.0654 3.91 9831 -2.33893 9802 -2.34189
27 639 639 100420. 0.0680 3.84 9329 -2.37623 9329 -2.37623
28 694 694 98950. 0.0706 3.76 9943 -2.29773 9943 -2.29773
29 725 724 97512. 0.0731 3.70 8753 -2.41061 8765 -2.40923
30 698 700 96103. 0.0756 3.64 8076 -2.47657 8053 -2.47943
31 703 703 94735. 0.0782 3.58 8123 -2.45644 8123 -2.45644
32 762 764 93388. 0.0808 3.52 7408 -2.53427 7388 -2.53689
33 703 704 92077. 0.0834 3.46 6399 -2.66650 6390 -2.66792
34 784 790 90805. 0.0859 3.41 7076 -2.55202 7022 -2.55964
35 784 786 89526. 0.0885 3.36 6644 -2.60088 6627 -2.60343
36 751 751 88309. 0.0910 3.31 5688 -2.74240 5688 -2.74240
37 752 760 87103. 0.0936 3.27 5663 -2.73307 5604 -2.74365
38 849 856 85926. 0.0962 3.22 5935 -2.67263 5886 -2.68085
39 810 810 84765. 0.0987 3.18 4286 -2.98455 4286 -2.98455
40 797 799 83634. 0.1013 3.14 3643 -3.13370 3634 -3.13621
41 870 870 82532. 0.1038 3.10 4445 -2.92145 4445 -2.92145
42 788 790 81447. 0.1064 3.07 3511 -3.14405 3502 -3.14659
43 831 832 80380. 0.1090 3.03 2284 -3.56088 2281 -3.56208
44 866 866 79348. 0.1115 3.00 2369 -3.51137 2369 -3.51137
45 930 930 78312. 0.1141 2.96 1742 -3.80539 1742 -3.80539
46 841 843 77327. 0.1166 2.93 1452 -3.97531 1448 -3.97768
47 888 890 76339. 0.1192 2.90 1147 -4.19823 1144 -4.20048
48 885 884 75390. 0.1218 2.87 1164 -4.17042 1166 -4.16929
49 930 930 74451. 0.1243 2.84 1070 -4.24217 1070 -4.24217
50 918 920 73534. 0.1269 2.81 835 -4.47769 833 -4.47987
51 887 889 72623. 0.1294 2.78 736 -4.59117 735 -4.59342
52 1006 1006 71742. 0.1320 2.75 727 -4.59172 727 -4.59172
53 968 968 70872. 0.1347 2.72 649 -4.69249 649 -4.69249
54 851 854 70015. 0.1371 2.70 592 -4.77314 590 -4.77666
55 984 984 69190. 0.1397 2.68 517 -4.89704 517 -4.89704
56 974 976 68368. 0.1423 2.65 485 -4.94788 484 -4.94993
57 1011 1013 67569. 0.1448 2.63 466 -4.97651 465 -4.97849
58 982 982 66779. 0.1474 2.60 390 -5.14341 390 -5.14341
59 972 972 66006. 0.1500 2.58 373 -5.17659 373 -5.17659
60 1003 1000 65246. 0.1525 2.56 379 -5.14860 380 -5.14560
$$
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 31362.7 895.9 25 52
2 0.00266 0.00522 13.84 44744.9 1231.4 77 84
3 0.00522 0.00778 11.33 39971.2 1021.9 102 105
4 0.00778 0.01035 9.83 32567.6 773.5 137 136
5 0.01035 0.01291 8.80 24010.9 564.4 140 140
6 0.01291 0.01547 8.04 25794.0 598.6 160 160
7 0.01547 0.01803 7.45 29645.9 674.9 169 168
8 0.01803 0.02059 6.97 19789.3 459.9 194 194
9 0.02059 0.02315 6.57 15801.4 375.9 179 181
10 0.02315 0.02571 6.24 15662.0 430.6 181 199
11 0.02571 0.02828 5.95 16537.8 433.3 213 220
12 0.02828 0.03084 5.69 15287.6 409.9 219 221
13 0.03084 0.03340 5.47 17408.6 455.3 238 239
14 0.03340 0.03596 5.27 17397.6 446.8 247 248
15 0.03596 0.03852 5.10 15695.6 415.5 244 245
16 0.03852 0.04108 4.93 14687.2 394.6 258 259
17 0.04108 0.04364 4.79 14005.4 368.8 269 272
18 0.04364 0.04621 4.65 14013.5 359.9 274 276
19 0.04621 0.04877 4.53 12749.7 336.2 269 273
20 0.04877 0.05133 4.41 11196.0 320.5 286 292
21 0.05133 0.05389 4.31 12070.0 336.6 305 305
22 0.05389 0.05645 4.21 11354.6 312.5 304 304
23 0.05645 0.05901 4.12 11141.3 318.8 304 305
24 0.05901 0.06157 4.03 10357.9 307.0 317 317
25 0.06157 0.06414 3.95 10141.2 310.6 332 331
26 0.06414 0.06670 3.87 9830.9 306.7 337 338
27 0.06670 0.06926 3.80 9314.5 299.1 320 320
28 0.06926 0.07182 3.73 9943.1 326.1 347 347
29 0.07182 0.07438 3.67 8740.7 295.8 363 362
30 0.07438 0.07694 3.61 8075.6 283.3 349 350
31 0.07694 0.07950 3.55 8111.0 276.9 352 352
32 0.07950 0.08207 3.49 7407.5 266.8 381 382
33 0.08207 0.08463 3.44 6389.8 251.7 352 352
34 0.08463 0.08719 3.39 7075.9 266.2 392 395
35 0.08719 0.08975 3.34 6643.6 262.4 392 393
36 0.08975 0.09231 3.29 5680.9 246.2 376 376
37 0.09231 0.09487 3.25 5663.4 249.9 376 380
38 0.09487 0.09743 3.20 5928.0 256.4 425 428
39 0.09743 0.10000 3.16 4285.9 225.0 405 405
40 0.10000 0.10256 3.12 3638.2 217.7 399 400
41 0.10256 0.10512 3.08 4444.8 237.9 435 435
42 0.10512 0.10768 3.05 3511.0 220.9 394 395
43 0.10768 0.11024 3.01 2281.2 200.2 416 416
44 0.11024 0.11280 2.98 2369.0 209.3 433 433
45 0.11280 0.11536 2.94 1742.5 198.8 465 465
46 0.11536 0.11793 2.91 1450.0 192.6 421 422
47 0.11793 0.12049 2.88 1146.8 191.7 444 445
48 0.12049 0.12305 2.85 1163.1 195.0 443 442
49 0.12305 0.12561 2.82 1070.3 194.2 465 465
50 0.12561 0.12817 2.79 835.3 194.9 459 460
51 0.12817 0.13073 2.77 735.6 191.6 444 445
52 0.13073 0.13329 2.74 727.1 191.1 503 503
53 0.13329 0.13586 2.71 649.5 196.5 484 484
54 0.13586 0.13842 2.69 591.2 189.4 426 427
55 0.13842 0.14098 2.66 516.8 196.6 492 492
56 0.14098 0.14354 2.64 485.3 192.5 487 488
57 0.14354 0.14610 2.62 465.6 192.6 506 507
58 0.14610 0.14866 2.59 389.8 196.2 491 491
59 0.14866 0.15122 2.57 372.8 193.6 486 486
60 0.15122 0.15379 2.55 378.5 200.0 502 500
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 23.4 38.5 27.3 26.7 26.4 27.9 30.5 22.6 27.6 26.4 31.3 22.4 31.0 24.0 34.0 23.8
2 0.00266 13.84 77 38.5 37.0 35.3 40.6 38.0 37.6 39.1 36.8 36.8 38.9 38.6 36.9 38.1 37.6 38.8 37.5
3 0.00522 11.33 102 41.1 42.1 41.3 42.1 41.7 41.7 42.8 40.6 40.7 42.7 40.1 43.3 41.1 42.3 40.2 42.2
4 0.00778 9.83 137 37.8 42.3 38.2 41.3 40.8 38.6 39.7 39.8 41.0 38.5 40.4 39.1 40.0 39.5 41.6 39.1
5 0.01035 8.80 140 38.7 39.6 37.3 41.4 38.2 40.2 38.7 39.6 38.4 40.1 39.9 38.5 38.6 39.8 38.5 39.4
6 0.01291 8.04 160 41.5 40.7 40.3 41.9 40.7 41.5 41.1 41.1 40.6 41.6 41.0 41.2 40.6 41.7 40.5 41.3
7 0.01547 7.45 169 38.1 41.7 38.9 41.1 39.9 40.1 39.6 40.5 39.4 40.6 41.7 38.4 40.0 40.0 40.6 39.8
8 0.01803 6.97 194 39.8 37.3 37.5 39.9 38.4 39.0 38.2 39.1 38.9 38.4 38.3 39.0 38.0 39.3 38.1 38.8
9 0.02059 6.57 179 36.8 38.9 37.3 38.3 37.7 37.9 37.2 38.3 38.3 37.2 39.2 36.2 38.6 36.9 39.2 37.2
10 0.02315 6.24 181 34.2 32.1 32.1 34.2 33.5 32.8 32.9 33.3 33.0 33.2 33.4 32.9 32.9 33.3 33.1 33.1
11 0.02571 5.95 213 33.0 34.2 33.8 33.4 32.7 34.5 33.5 33.8 34.4 32.8 34.1 33.1 33.2 34.1 34.6 33.2
12 0.02828 5.69 219 34.3 34.2 32.9 35.5 33.8 34.7 34.5 33.9 35.8 32.5 33.3 35.1 35.1 33.5 35.3 33.9
13 0.03084 5.47 238 33.6 36.2 34.4 35.3 36.2 33.4 35.0 34.6 35.2 34.4 34.7 34.9 34.8 34.8 35.3 34.6
14 0.03340 5.27 247 34.9 35.1 35.5 34.5 36.0 34.2 35.3 34.8 35.9 34.3 34.7 35.4 34.8 35.2 35.7 34.8
15 0.03596 5.10 244 33.4 34.7 33.3 34.7 33.3 34.7 34.6 33.3 33.4 34.8 34.4 33.7 34.7 33.3 34.3 33.9
16 0.03852 4.93 258 33.1 32.5 31.5 34.2 32.5 33.1 32.4 33.1 32.8 32.8 32.6 33.0 32.5 33.1 32.2 33.0
17 0.04108 4.79 269 34.1 34.1 33.1 35.2 34.5 33.6 33.3 35.0 34.6 33.6 34.5 33.7 34.3 33.8 34.2 34.0
18 0.04364 4.65 274 32.3 32.9 33.6 31.7 30.8 34.2 32.3 33.0 34.1 31.3 32.2 33.1 33.2 32.1 33.2 32.4
19 0.04621 4.53 269 32.9 33.5 32.9 33.5 32.1 34.4 34.4 32.1 34.0 32.3 33.0 33.4 32.1 34.3 35.1 32.6
20 0.04877 4.41 286 28.6 30.8 29.1 30.1 29.5 29.7 29.0 30.3 29.3 29.9 30.3 28.9 29.6 29.6 29.3 29.7
21 0.05133 4.31 305 30.8 33.0 32.7 31.0 31.6 32.1 31.7 31.9 31.6 32.1 32.7 30.9 31.4 32.3 32.4 31.7
22 0.05389 4.21 304 29.6 32.6 31.3 30.8 31.5 30.6 30.5 31.5 31.3 30.8 30.3 31.8 29.2 32.9 30.0 31.4
23 0.05645 4.12 304 29.9 30.0 29.3 30.7 30.6 29.4 28.9 31.1 29.9 30.1 29.5 30.4 29.6 30.3 28.3 30.5
24 0.05901 4.03 317 27.9 27.2 27.8 27.3 27.5 27.6 29.2 25.9 27.1 28.0 27.5 27.7 27.5 27.6 28.6 27.2
25 0.06157 3.95 332 26.6 25.5 25.4 26.8 26.0 26.1 26.0 26.2 26.9 25.2 26.4 25.7 25.7 26.4 27.1 25.7
26 0.06414 3.87 337 25.6 24.9 23.9 26.7 25.9 24.6 25.4 25.1 24.0 26.4 25.6 24.9 27.4 23.4 24.4 25.5
27 0.06670 3.80 320 26.3 23.6 24.2 25.5 24.9 24.8 24.1 25.6 24.9 24.8 24.8 24.9 25.3 24.4 24.1 25.1
28 0.06926 3.73 347 23.5 24.3 23.6 24.2 23.0 24.7 23.6 24.1 24.3 23.4 25.5 22.3 23.5 24.2 25.6 23.2
29 0.07182 3.67 363 22.6 24.0 22.4 24.3 23.1 23.5 23.7 22.9 23.8 22.8 23.0 23.6 23.3 23.2 24.0 23.1
30 0.07438 3.61 349 22.4 21.2 20.7 22.9 21.9 21.8 20.9 22.9 21.6 22.1 22.0 21.6 21.3 22.4 20.9 22.2
31 0.07694 3.55 352 21.4 22.5 21.9 21.9 22.2 21.6 21.0 22.8 22.5 21.3 21.9 22.0 22.8 21.0 21.6 22.0
32 0.07950 3.49 381 20.5 22.5 21.5 21.5 21.0 22.1 21.8 21.1 20.8 22.3 22.4 20.6 20.2 22.6 21.9 21.3
33 0.08207 3.44 352 20.3 18.4 17.9 20.9 19.5 19.1 20.1 18.7 18.9 19.7 19.1 19.5 18.6 20.1 19.5 19.3
34 0.08463 3.39 392 19.1 20.6 19.3 20.5 19.8 20.0 20.0 19.7 20.1 19.7 20.2 19.6 19.9 19.9 20.5 19.7
35 0.08719 3.34 392 18.4 19.1 18.6 18.8 16.9 20.6 17.7 19.9 19.4 18.0 18.4 19.1 17.6 19.9 18.1 19.0
36 0.08975 3.29 376 18.3 17.9 17.1 19.2 17.9 18.2 17.6 18.5 18.8 17.3 18.6 17.6 17.9 18.2 18.8 17.8
37 0.09231 3.25 376 17.6 16.2 16.9 16.9 17.2 16.5 17.8 16.0 16.6 17.2 17.1 16.7 17.5 16.3 17.7 16.6
38 0.09487 3.20 425 18.0 16.7 17.2 17.5 19.4 15.5 18.1 16.6 16.7 18.0 17.1 17.6 17.5 17.3 17.3 17.4
39 0.09743 3.16 405 15.1 14.9 14.5 15.6 15.9 14.0 15.0 15.0 14.8 15.2 14.3 15.7 16.4 13.7 14.1 15.3
40 0.10000 3.12 399 14.2 13.1 13.2 14.1 13.9 13.3 14.2 13.0 13.7 13.6 13.6 13.7 13.1 14.1 14.2 13.4
41 0.10256 3.08 435 13.0 13.3 13.5 12.8 12.2 14.2 13.0 13.3 12.7 13.7 13.2 13.1 12.2 14.2 12.5 13.4
42 0.10512 3.05 394 11.5 13.2 12.3 12.4 11.7 12.9 11.9 12.8 12.4 12.3 12.2 12.5 11.8 12.9 11.8 12.6
43 0.10768 3.01 416 9.7 10.8 9.9 10.5 10.1 10.3 10.5 9.9 11.0 9.3 10.0 10.4 10.6 9.8 11.1 9.9
44 0.11024 2.98 433 9.9 9.1 9.7 9.3 9.9 9.2 9.2 9.9 8.7 10.3 8.6 10.4 9.8 9.2 7.5 10.2
45 0.11280 2.94 465 8.1 7.7 7.9 7.9 8.2 7.6 8.3 7.5 7.6 8.2 8.0 7.8 7.7 8.1 8.0 7.9
46 0.11536 2.91 421 7.4 6.8 6.6 7.5 7.0 7.1 7.2 6.9 6.9 7.2 7.3 6.9 7.5 6.6 7.3 7.0
47 0.11793 2.88 444 5.9 5.8 5.9 5.8 6.3 5.4 6.0 5.7 5.6 6.1 5.5 6.3 5.4 6.2 5.4 6.0
48 0.12049 2.85 443 5.8 5.3 5.9 5.2 5.7 5.4 5.0 6.2 5.5 5.6 5.6 5.5 5.3 5.8 5.0 5.8
49 0.12305 2.82 465 5.3 5.4 5.0 5.6 4.9 5.8 5.1 5.6 5.2 5.4 5.1 5.6 5.9 4.8 4.7 5.6
50 0.12561 2.79 459 3.9 4.7 4.2 4.4 4.0 4.6 4.5 4.1 4.3 4.3 4.1 4.6 4.3 4.4 4.3 4.3
51 0.12817 2.77 444 3.7 4.0 3.8 3.8 3.7 4.0 3.7 3.9 4.2 3.5 4.0 3.6 3.9 3.7 4.3 3.7
52 0.13073 2.74 503 3.9 3.8 4.0 3.7 3.8 3.9 3.9 3.8 3.7 4.0 3.9 3.9 3.9 3.9 3.8 3.9
53 0.13329 2.71 484 3.3 3.6 3.7 3.1 3.1 3.8 3.4 3.5 3.3 3.5 3.0 3.8 3.4 3.4 2.9 3.6
54 0.13586 2.69 426 3.1 3.5 3.3 3.3 3.5 3.0 3.3 3.3 3.4 3.2 2.9 3.7 3.3 3.3 3.0 3.4
55 0.13842 2.66 492 2.7 2.7 2.7 2.7 2.8 2.6 2.9 2.5 2.5 2.9 2.5 2.9 2.9 2.6 2.5 2.8
56 0.14098 2.64 487 2.7 2.6 2.7 2.6 2.5 2.8 2.6 2.6 2.7 2.5 2.4 2.9 2.7 2.5 2.5 2.7
57 0.14354 2.62 506 2.6 2.4 2.3 2.7 2.5 2.5 2.5 2.5 2.6 2.4 2.6 2.3 2.3 2.6 2.8 2.4
58 0.14610 2.59 491 2.0 2.1 2.0 2.1 2.0 2.1 2.2 1.8 2.0 2.1 2.0 2.1 2.0 2.1 2.1 2.0
59 0.14866 2.57 486 2.1 1.9 2.0 2.0 2.0 2.0 2.1 1.8 2.0 2.0 2.0 2.0 2.1 1.9 2.1 1.9
60 0.15122 2.55 502 2.0 1.9 1.8 2.2 2.1 1.9 1.9 2.0 1.9 2.0 2.0 2.0 2.0 2.0 1.9 2.0
Totals: 20205 16.8 16.9 16.6 17.1 16.9 16.9 16.9 16.9 16.9 16.9 16.9 16.9 16.8 17.0 16.9 16.9
Amplitudes will be scaled by 0.793 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_4_trunc.mtz
* Title:
mpr78_p21_4 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 = 20186
* 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 = 20205
Number of terms output = 20186
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 1.56 0.42
0 3 0 3.92 1.05
0 5 0 6.77 1.55
0 7 0 5.61 1.66
0 9 0 6.95 1.95
0 11 0 7.94 2.16
0 13 0 8.45 2.34
0 15 0 7.36 2.30
0 17 0 7.83 2.44
0 19 0 8.96 2.69
0 23 0 9.00 2.81
0 25 0 11.96 3.18
0 27 0 14.46 2.96
0 29 0 14.72 3.24
0 31 0 11.99 3.37
0 33 0 9.88 3.21
0 35 0 9.98 3.26
0 37 0 12.56 3.71
0 39 0 12.45 3.58
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) :
19484 10.2 19.6 28.0 35.9 43.0 49.3 54.9 60.1 64.3 68.3 2.70 15.29 137.92 0.35 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 29.7 36.1 42.0 46.2 50.5 56.0 58.3 63.0 65.7 2.78 11.71 63.14 15.49 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20205 6903.96 279.61 24.69 16.89 48.53 2.26 21.48 33.74
Minimum F = 0.858
with SD = 0.430
Maximum F = 354.888
with SD = 6.085
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: 43.26 43.41 67.38 48.90
$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 10740
number C-AX reflections less than 30.0 degrees from dir3 11056
number overall reflections 80816
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.1s Elapsed: 0:01