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: 10:32:21
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_2 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_2_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 | *
0 -45+
* | * *
* | *
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 = -74.612526
Uncertainty in Gradient = 0.2752E+01
X Intercept = 0.4691E+00
Uncertainty in Intercept = 0.1526E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 74.613 SCALE = 0.62559
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 74.6:
$GRAPHS: Wilson plot -Suggested Bfactor 74.6: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 33432 -1.52968 15405 -2.30450
2 152 167 151766. 0.0040 15.74 45437 -1.20601 41356 -1.30012
3 203 209 149091. 0.0065 12.42 40282 -1.30865 39125 -1.33778
4 272 271 146318. 0.0091 10.50 32906 -1.49214 33027 -1.48845
5 279 280 143749. 0.0117 9.23 24189 -1.78218 24102 -1.78576
6 319 319 141155. 0.0142 8.39 25981 -1.69249 25981 -1.69249
7 337 336 138689. 0.0168 7.71 29867 -1.53547 29956 -1.53249
8 387 387 136344. 0.0194 7.18 19945 -1.92221 19945 -1.92221
9 357 362 133891. 0.0219 6.75 15934 -2.12857 15714 -2.14248
10 361 397 131707. 0.0244 6.40 15790 -2.12119 14358 -2.21625
11 426 440 129456. 0.0269 6.10 16640 -2.05154 16110 -2.08387
12 437 442 127306. 0.0295 5.82 15426 -2.11052 15252 -2.12189
13 475 477 125167. 0.0321 5.58 17573 -1.96331 17499 -1.96751
14 494 496 123106. 0.0347 5.37 17533 -1.94895 17463 -1.95299
15 487 490 121134. 0.0373 5.18 15859 -2.03318 15762 -2.03932
16 515 517 119142. 0.0399 5.01 14838 -2.08315 14780 -2.08703
17 538 544 117223. 0.0423 4.86 14127 -2.11599 13971 -2.12708
18 548 552 115363. 0.0449 4.72 14139 -2.09914 14037 -2.10642
19 538 545 113540. 0.0475 4.59 12870 -2.17726 12705 -2.19019
20 572 584 111763. 0.0500 4.47 11294 -2.29208 11062 -2.31285
21 609 610 110013. 0.0526 4.36 12208 -2.19848 12188 -2.20012
22 608 608 108345. 0.0552 4.26 11466 -2.24597 11466 -2.24597
23 607 609 106673. 0.0578 4.16 11274 -2.24724 11237 -2.25053
24 634 634 105048. 0.0603 4.07 10464 -2.30650 10464 -2.30650
25 663 662 103513. 0.0628 3.99 10260 -2.31141 10276 -2.30990
26 674 676 101947. 0.0654 3.91 9941 -2.32781 9911 -2.33077
27 639 639 100420. 0.0680 3.84 9429 -2.36561 9429 -2.36561
28 694 694 98950. 0.0706 3.76 10048 -2.28728 10048 -2.28728
29 725 724 97512. 0.0731 3.70 8854 -2.39906 8867 -2.39768
30 698 700 96103. 0.0756 3.64 8169 -2.46505 8146 -2.46791
31 703 703 94735. 0.0782 3.58 8214 -2.44527 8214 -2.44527
32 762 764 93388. 0.0808 3.52 7500 -2.52190 7480 -2.52452
33 703 704 92077. 0.0834 3.46 6477 -2.65440 6468 -2.65582
34 784 790 90805. 0.0859 3.41 7165 -2.53946 7111 -2.54708
35 784 786 89526. 0.0885 3.36 6729 -2.58815 6712 -2.59069
36 751 751 88309. 0.0910 3.31 5762 -2.72959 5762 -2.72959
37 752 760 87103. 0.0936 3.27 5731 -2.72114 5671 -2.73172
38 849 856 85926. 0.0962 3.22 6010 -2.65998 5961 -2.66820
39 810 810 84765. 0.0987 3.18 4343 -2.97139 4343 -2.97139
40 797 799 83634. 0.1013 3.14 3692 -3.12038 3682 -3.12289
41 870 870 82532. 0.1038 3.10 4503 -2.90844 4503 -2.90844
42 788 790 81447. 0.1064 3.07 3559 -3.13045 3550 -3.13298
43 831 832 80380. 0.1090 3.03 2317 -3.54656 2314 -3.54776
44 866 866 79348. 0.1115 3.00 2403 -3.49705 2403 -3.49705
45 930 930 78312. 0.1141 2.96 1769 -3.79052 1769 -3.79052
46 841 843 77327. 0.1166 2.93 1473 -3.96067 1470 -3.96305
47 888 890 76339. 0.1192 2.90 1165 -4.18281 1162 -4.18506
48 885 884 75390. 0.1218 2.87 1182 -4.15516 1184 -4.15403
49 930 930 74451. 0.1243 2.84 1088 -4.22550 1088 -4.22550
50 918 920 73534. 0.1269 2.81 848 -4.46220 847 -4.46438
51 887 889 72623. 0.1294 2.78 749 -4.57403 748 -4.57628
52 1006 1006 71742. 0.1320 2.75 738 -4.57669 738 -4.57669
53 968 968 70872. 0.1347 2.72 660 -4.67657 660 -4.67657
54 851 854 70015. 0.1371 2.70 602 -4.75637 600 -4.75988
55 984 984 69190. 0.1397 2.68 527 -4.87778 527 -4.87778
56 974 976 68368. 0.1423 2.65 492 -4.93319 491 -4.93524
57 1011 1013 67569. 0.1448 2.63 474 -4.95873 474 -4.96071
58 982 982 66779. 0.1474 2.60 397 -5.12619 397 -5.12619
59 972 972 66006. 0.1500 2.58 380 -5.15699 380 -5.15699
60 1003 1000 65246. 0.1525 2.56 387 -5.12797 388 -5.12497
$$
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 31425.9 879.2 25 52
2 0.00266 0.00522 13.84 44847.0 1209.0 77 84
3 0.00522 0.00778 11.33 40084.5 1003.8 102 105
4 0.00778 0.01035 9.83 32665.6 760.0 137 136
5 0.01035 0.01291 8.80 24102.4 555.1 140 140
6 0.01291 0.01547 8.04 25899.8 588.6 160 160
7 0.01547 0.01803 7.45 29779.1 663.9 169 168
8 0.01803 0.02059 6.97 19893.3 452.7 194 194
9 0.02059 0.02315 6.57 15889.4 369.9 179 181
10 0.02315 0.02571 6.24 15746.5 423.9 181 199
11 0.02571 0.02828 5.95 16639.9 427.3 213 220
12 0.02828 0.03084 5.69 15391.1 403.0 219 221
13 0.03084 0.03340 5.47 17535.6 449.8 238 239
14 0.03340 0.03596 5.27 17533.3 441.3 247 248
15 0.03596 0.03852 5.10 15826.2 411.6 244 245
16 0.03852 0.04108 4.93 14808.9 390.5 258 259
17 0.04108 0.04364 4.79 14127.1 365.8 269 272
18 0.04364 0.04621 4.65 14139.1 357.2 274 276
19 0.04621 0.04877 4.53 12869.9 332.1 269 273
20 0.04877 0.05133 4.41 11294.3 318.7 286 292
21 0.05133 0.05389 4.31 12188.3 335.5 305 305
22 0.05389 0.05645 4.21 11465.6 311.1 304 304
23 0.05645 0.05901 4.12 11255.8 318.3 304 305
24 0.05901 0.06157 4.03 10463.8 306.4 317 317
25 0.06157 0.06414 3.95 10244.9 310.2 332 331
26 0.06414 0.06670 3.87 9940.8 307.2 337 338
27 0.06670 0.06926 3.80 9413.9 299.6 320 320
28 0.06926 0.07182 3.73 10047.6 326.3 347 347
29 0.07182 0.07438 3.67 8842.3 296.7 363 362
30 0.07438 0.07694 3.61 8169.3 284.3 349 350
31 0.07694 0.07950 3.55 8202.1 278.1 352 352
32 0.07950 0.08207 3.49 7499.7 268.8 381 382
33 0.08207 0.08463 3.44 6467.6 253.3 352 352
34 0.08463 0.08719 3.39 7165.3 268.3 392 395
35 0.08719 0.08975 3.34 6728.7 264.6 392 393
36 0.08975 0.09231 3.29 5754.1 248.9 376 376
37 0.09231 0.09487 3.25 5731.3 252.4 376 380
38 0.09487 0.09743 3.20 6003.4 259.2 425 428
39 0.09743 0.10000 3.16 4342.7 227.8 405 405
40 0.10000 0.10256 3.12 3687.0 221.0 399 400
41 0.10256 0.10512 3.08 4503.0 241.1 435 435
42 0.10512 0.10768 3.05 3559.1 224.8 394 395
43 0.10768 0.11024 3.01 2314.1 203.9 416 416
44 0.11024 0.11280 2.98 2403.2 213.3 433 433
45 0.11280 0.11536 2.94 1768.6 202.7 465 465
46 0.11536 0.11793 2.91 1471.4 197.0 421 422
47 0.11793 0.12049 2.88 1164.6 196.0 444 445
48 0.12049 0.12305 2.85 1181.0 199.7 443 442
49 0.12305 0.12561 2.82 1088.3 198.9 465 465
50 0.12561 0.12817 2.79 848.4 199.4 459 460
51 0.12817 0.13073 2.77 748.4 196.1 444 445
52 0.13073 0.13329 2.74 738.1 195.8 503 503
53 0.13329 0.13586 2.71 659.9 201.5 484 484
54 0.13586 0.13842 2.69 601.2 194.2 426 427
55 0.13842 0.14098 2.66 526.8 202.1 492 492
56 0.14098 0.14354 2.64 492.5 197.2 487 488
57 0.14354 0.14610 2.62 474.0 197.5 506 507
58 0.14610 0.14866 2.59 396.6 201.1 491 491
59 0.14866 0.15122 2.57 380.1 198.5 486 486
60 0.15122 0.15379 2.55 386.4 205.6 502 500
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 23.9 39.3 27.9 27.3 26.9 28.5 31.2 23.1 28.1 27.0 32.0 22.9 31.6 24.5 34.7 24.3
2 0.00266 13.84 77 39.3 37.7 36.0 41.4 38.8 38.4 39.9 37.5 37.6 39.7 39.4 37.7 38.9 38.4 39.7 38.3
3 0.00522 11.33 102 42.0 43.0 42.1 43.0 42.6 42.5 43.7 41.4 41.5 43.6 40.9 44.2 42.0 43.2 41.1 43.1
4 0.00778 9.83 137 38.5 43.1 39.0 42.2 41.7 39.5 40.5 40.6 41.9 39.4 41.3 39.9 40.8 40.3 42.5 39.9
5 0.01035 8.80 140 39.6 40.5 38.1 42.3 39.0 41.0 39.5 40.5 39.2 40.9 40.7 39.3 39.4 40.6 39.4 40.2
6 0.01291 8.04 160 42.4 41.6 41.2 42.8 41.6 42.4 42.0 42.0 41.4 42.5 41.9 42.1 41.4 42.5 41.4 42.2
7 0.01547 7.45 169 38.9 42.6 39.7 42.0 40.8 40.9 40.4 41.4 40.2 41.5 42.6 39.3 40.9 40.8 41.4 40.7
8 0.01803 6.97 194 40.7 38.1 38.3 40.8 39.2 39.8 39.0 39.9 39.8 39.2 39.1 39.9 38.8 40.1 38.9 39.7
9 0.02059 6.57 179 37.7 39.8 38.1 39.1 38.5 38.7 38.1 39.1 39.2 38.0 40.0 37.0 39.4 37.7 40.0 38.1
10 0.02315 6.24 181 35.0 32.8 32.8 35.0 34.2 33.5 33.6 34.0 33.7 33.9 34.1 33.6 33.6 34.0 33.8 33.8
11 0.02571 5.95 213 33.7 34.8 34.5 34.1 33.3 35.2 34.2 34.4 35.1 33.5 34.8 33.8 33.9 34.8 35.3 33.9
12 0.02828 5.69 219 35.0 34.8 33.6 36.2 34.5 35.4 35.2 34.6 36.6 33.1 34.0 35.9 35.8 34.2 36.0 34.5
13 0.03084 5.47 238 34.3 36.9 35.1 35.9 36.9 34.0 35.7 35.2 35.8 35.1 35.4 35.6 35.4 35.5 36.0 35.3
14 0.03340 5.27 247 35.6 35.7 36.2 35.1 36.6 34.8 35.9 35.4 36.5 35.0 35.4 36.0 35.4 35.9 36.4 35.4
15 0.03596 5.10 244 33.9 35.2 33.8 35.3 33.9 35.2 35.2 33.9 33.9 35.4 34.9 34.3 35.3 33.8 34.8 34.5
16 0.03852 4.93 258 33.7 33.0 32.0 34.7 33.1 33.6 32.9 33.7 33.4 33.3 33.2 33.6 33.0 33.7 32.8 33.5
17 0.04108 4.79 269 34.5 34.7 33.7 35.7 35.1 34.1 33.7 35.6 35.2 34.1 35.1 34.2 34.9 34.4 34.7 34.6
18 0.04364 4.65 274 32.8 33.4 34.1 32.2 31.3 34.7 32.8 33.5 34.6 31.7 32.7 33.7 33.7 32.6 33.7 32.9
19 0.04621 4.53 269 33.4 34.0 33.5 34.0 32.6 34.9 35.0 32.5 34.6 32.7 33.5 33.9 32.7 34.7 35.8 33.1
20 0.04877 4.41 286 29.0 31.2 29.5 30.5 29.9 30.0 29.3 30.7 29.7 30.3 30.7 29.3 30.0 30.0 29.7 30.1
21 0.05133 4.31 305 31.2 33.4 33.2 31.3 32.0 32.5 32.2 32.3 32.0 32.5 33.1 31.3 31.8 32.7 32.9 32.1
22 0.05389 4.21 304 30.0 33.0 31.7 31.3 31.9 31.0 31.0 31.9 31.7 31.2 30.7 32.2 29.6 33.4 30.5 31.8
23 0.05645 4.12 304 30.3 30.3 29.6 31.1 31.0 29.7 29.3 31.4 30.2 30.4 29.8 30.8 30.0 30.7 28.6 30.9
24 0.05901 4.03 317 28.2 27.5 28.1 27.6 27.8 28.0 29.5 26.2 27.4 28.3 27.8 28.0 27.8 27.9 28.9 27.5
25 0.06157 3.95 332 26.9 25.8 25.6 27.0 26.3 26.4 26.2 26.5 27.2 25.4 26.6 26.0 26.0 26.7 27.3 26.0
26 0.06414 3.87 337 25.9 25.1 24.0 27.0 26.1 24.8 25.6 25.4 24.2 26.7 25.8 25.2 27.6 23.6 24.6 25.7
27 0.06670 3.80 320 26.5 23.8 24.3 25.8 25.1 25.0 24.3 25.8 25.1 25.0 25.0 25.1 25.5 24.6 24.3 25.3
28 0.06926 3.73 347 23.6 24.5 23.8 24.3 23.2 24.8 23.8 24.3 24.5 23.6 25.7 22.4 23.7 24.4 25.8 23.4
29 0.07182 3.67 363 22.8 24.1 22.6 24.5 23.3 23.6 23.9 23.1 24.0 22.9 23.2 23.7 23.5 23.4 24.2 23.3
30 0.07438 3.61 349 22.5 21.3 20.8 23.0 22.1 21.9 21.0 23.1 21.7 22.2 22.2 21.7 21.4 22.6 21.1 22.3
31 0.07694 3.55 352 21.6 22.6 22.0 22.1 22.3 21.8 21.2 22.9 22.7 21.5 22.0 22.1 23.0 21.1 21.8 22.2
32 0.07950 3.49 381 20.7 22.6 21.6 21.6 21.1 22.2 21.9 21.2 20.9 22.4 22.5 20.7 20.3 22.7 22.0 21.4
33 0.08207 3.44 352 20.4 18.5 18.0 21.0 19.6 19.2 20.2 18.8 19.0 19.8 19.2 19.6 18.6 20.2 19.6 19.4
34 0.08463 3.39 392 19.2 20.7 19.4 20.6 19.9 20.1 20.1 19.9 20.2 19.8 20.3 19.7 20.1 19.9 20.6 19.8
35 0.08719 3.34 392 18.4 19.2 18.7 18.9 17.0 20.7 17.8 20.0 19.5 18.1 18.5 19.1 17.6 20.0 18.2 19.0
36 0.08975 3.29 376 18.3 17.9 17.1 19.2 18.0 18.3 17.6 18.6 18.8 17.4 18.6 17.6 18.0 18.3 18.8 17.9
37 0.09231 3.25 376 17.6 16.3 16.9 16.9 17.3 16.5 17.8 16.1 16.6 17.2 17.1 16.7 17.5 16.3 17.7 16.7
38 0.09487 3.20 425 18.1 16.8 17.3 17.6 19.4 15.5 18.2 16.6 16.8 18.1 17.2 17.7 17.5 17.3 17.3 17.4
39 0.09743 3.16 405 15.1 14.9 14.5 15.6 16.0 14.1 15.0 15.1 14.8 15.2 14.4 15.7 16.4 13.8 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 14.3 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 12.3 11.7 12.8 11.8 12.8 12.3 12.3 12.2 12.5 11.8 12.9 11.7 12.5
43 0.10768 3.01 416 9.7 10.7 9.8 10.5 10.1 10.3 10.5 9.8 11.0 9.3 10.0 10.4 10.6 9.8 11.1 9.8
44 0.11024 2.98 433 9.9 9.1 9.7 9.2 9.9 9.1 9.1 9.8 8.7 10.2 8.6 10.3 9.8 9.2 7.5 10.1
45 0.11280 2.94 465 8.0 7.7 7.9 7.9 8.2 7.6 8.3 7.5 7.6 8.2 7.9 7.8 7.7 8.0 8.0 7.8
46 0.11536 2.91 421 7.3 6.7 6.6 7.4 7.0 7.0 7.2 6.9 6.9 7.1 7.2 6.8 7.4 6.6 7.3 6.9
47 0.11793 2.88 444 5.8 5.8 5.9 5.7 6.2 5.4 6.0 5.7 5.6 6.0 5.4 6.3 5.4 6.2 5.4 6.0
48 0.12049 2.85 443 5.7 5.3 5.8 5.1 5.7 5.3 4.9 6.1 5.5 5.5 5.5 5.5 5.2 5.8 5.0 5.7
49 0.12305 2.82 465 5.3 5.3 5.0 5.5 4.8 5.7 5.0 5.6 5.2 5.4 5.0 5.5 5.8 4.7 4.6 5.5
50 0.12561 2.79 459 3.9 4.7 4.2 4.4 3.9 4.6 4.5 4.1 4.3 4.3 4.1 4.5 4.2 4.4 4.2 4.3
51 0.12817 2.77 444 3.7 3.9 3.8 3.8 3.6 4.0 3.7 3.9 4.2 3.4 4.0 3.6 3.9 3.7 4.2 3.6
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 3.8 3.8 3.8 3.8 3.8 3.9
53 0.13329 2.71 484 3.2 3.6 3.7 3.1 3.0 3.7 3.4 3.4 3.3 3.5 3.0 3.7 3.4 3.4 2.9 3.6
54 0.13586 2.69 426 3.0 3.5 3.2 3.3 3.5 3.0 3.2 3.3 3.4 3.1 2.9 3.6 3.2 3.3 3.0 3.3
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 2.8 2.6 2.5 2.8
56 0.14098 2.64 487 2.7 2.5 2.6 2.5 2.4 2.7 2.6 2.6 2.7 2.5 2.4 2.8 2.7 2.5 2.5 2.6
57 0.14354 2.62 506 2.6 2.3 2.3 2.7 2.5 2.4 2.5 2.4 2.5 2.4 2.6 2.3 2.3 2.6 2.8 2.4
58 0.14610 2.59 491 1.9 2.1 2.0 2.1 2.0 2.1 2.2 1.8 2.0 2.1 2.0 2.1 2.0 2.0 2.1 2.0
59 0.14866 2.57 486 2.0 1.9 2.0 2.0 2.0 2.0 2.1 1.8 2.0 2.0 2.0 2.0 2.0 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 1.9 2.0 2.0 1.9 1.9 2.0
Totals: 20205 17.0 17.1 16.8 17.3 17.0 17.1 17.0 17.1 17.1 17.0 17.1 17.0 17.0 17.1 17.1 17.0
Amplitudes will be scaled by 0.791 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_2_trunc.mtz
* Title:
mpr78_p21_2 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 1.54 0.42
0 3 0 3.89 1.04
0 5 0 6.74 1.53
0 7 0 5.54 1.64
0 9 0 6.88 1.92
0 11 0 7.87 2.13
0 13 0 8.37 2.32
0 15 0 7.26 2.27
0 17 0 7.72 2.41
0 19 0 8.86 2.66
0 23 0 9.12 2.83
0 25 0 12.45 3.31
0 27 0 14.80 3.15
0 29 0 15.19 3.35
0 31 0 12.49 3.50
0 33 0 10.20 3.30
0 35 0 10.37 3.37
0 37 0 12.80 3.80
0 39 0 12.51 3.65
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 19.7 28.1 35.9 43.0 49.4 54.9 60.0 64.3 68.3 2.70 15.29 137.94 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 20.7 30.0 36.1 41.9 46.2 50.3 55.5 58.4 63.0 65.7 2.78 11.72 63.22 15.64 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20205 6965.53 280.89 24.80 17.06 48.68 2.27 21.41 34.07
Minimum F = 0.844
with SD = 0.423
Maximum F = 355.014
with SD = 5.979
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: 43.35 43.54 67.61 49.05
$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