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: 13:50:37
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_6 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_6_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 = 20207
* 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 20207 reflections were included in the Wilson plot
1
1 |
| *
| *
|
-20+ *
| * *
|
| *
| *
| *
-25+ * *
| * * * *
| ** * * *
| * **
| * * * * *
| * *
-30+ * *
| * * *
| * *
| **
|
| *
l -35+ *
o |
g | * *
( |
F |
P |
s -40+
q | **
/ |
M |
n | *
( |
f -45+ *
f |
) |
) | * *
| *
-50+
|
* | *
1 | * *
0 |
* | *
* -55+ *
1 |
| *
| **
|
| * *
-60+ *
|
|
+---+-------------+--------------+-------------+--------------+-------------+--------------+-------------+---------------
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 = -80.564003
Uncertainty in Gradient = 0.3026E+01
X Intercept = 0.1720E+00
Uncertainty in Intercept = 0.1678E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 80.564 SCALE = 0.84200
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 80.6:
$GRAPHS: Wilson plot -Suggested Bfactor 80.6: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 19601 -2.06358 9032 -2.83841
2 152 167 151766. 0.0040 15.74 26454 -1.74694 24078 -1.84106
3 203 209 149091. 0.0065 12.42 23553 -1.84531 22877 -1.87443
4 272 271 146318. 0.0091 10.50 19216 -2.03007 19286 -2.02638
5 279 280 143749. 0.0117 9.23 13828 -2.34136 13779 -2.34494
6 319 319 141155. 0.0142 8.39 15274 -2.22370 15274 -2.22370
7 337 336 138689. 0.0168 7.71 17551 -2.06710 17604 -2.06413
8 387 387 136344. 0.0194 7.18 11704 -2.45523 11704 -2.45523
9 357 362 133891. 0.0219 6.75 9369 -2.65957 9240 -2.67348
10 363 397 131707. 0.0244 6.40 9325 -2.64785 8527 -2.73739
11 426 440 129456. 0.0269 6.10 9782 -2.58276 9471 -2.61510
12 439 442 127306. 0.0295 5.82 9101 -2.63820 9039 -2.64501
13 475 477 125167. 0.0321 5.58 10332 -2.49437 10289 -2.49857
14 494 496 123106. 0.0347 5.37 10274 -2.48344 10232 -2.48748
15 487 490 121134. 0.0373 5.18 9302 -2.56664 9245 -2.57278
16 515 517 119142. 0.0399 5.01 8713 -2.61547 8680 -2.61935
17 538 544 117223. 0.0423 4.86 8283 -2.64993 8191 -2.66102
18 548 552 115363. 0.0449 4.72 8305 -2.63126 8245 -2.63854
19 538 545 113540. 0.0475 4.59 7547 -2.71094 7451 -2.72387
20 572 584 111763. 0.0500 4.47 6614 -2.82727 6478 -2.84803
21 609 610 110013. 0.0526 4.36 7141 -2.73477 7129 -2.73641
22 608 608 108345. 0.0552 4.26 6715 -2.78094 6715 -2.78094
23 607 609 106673. 0.0578 4.16 6600 -2.78270 6578 -2.78599
24 634 634 105048. 0.0603 4.07 6109 -2.84471 6109 -2.84471
25 663 662 103513. 0.0628 3.99 5993 -2.84903 6003 -2.84752
26 674 676 101947. 0.0654 3.91 5777 -2.87062 5760 -2.87358
27 639 639 100420. 0.0680 3.84 5488 -2.90686 5488 -2.90686
28 694 694 98950. 0.0706 3.76 5854 -2.82742 5854 -2.82742
29 725 724 97512. 0.0731 3.70 5121 -2.94657 5128 -2.94519
30 698 700 96103. 0.0756 3.64 4747 -3.00791 4733 -3.01077
31 703 703 94735. 0.0782 3.58 4771 -2.98854 4771 -2.98854
32 762 764 93388. 0.0808 3.52 4349 -3.06691 4337 -3.06953
33 703 704 92077. 0.0834 3.46 3743 -3.20280 3737 -3.20422
34 784 790 90805. 0.0859 3.41 4130 -3.09054 4098 -3.09816
35 784 786 89526. 0.0885 3.36 3876 -3.13962 3867 -3.14217
36 751 751 88309. 0.0910 3.31 3311 -3.28372 3311 -3.28372
37 752 760 87103. 0.0936 3.27 3306 -3.27147 3271 -3.28205
38 849 856 85926. 0.0962 3.22 3450 -3.21504 3422 -3.22325
39 810 810 84765. 0.0987 3.18 2481 -3.53139 2481 -3.53139
40 797 799 83634. 0.1013 3.14 2096 -3.68637 2091 -3.68888
41 870 870 82532. 0.1038 3.10 2570 -3.46925 2570 -3.46925
42 788 790 81447. 0.1064 3.07 2022 -3.69592 2017 -3.69846
43 831 832 80380. 0.1090 3.03 1295 -4.12840 1293 -4.12960
44 866 866 79348. 0.1115 3.00 1343 -4.07872 1343 -4.07872
45 930 930 78312. 0.1141 2.96 975 -4.38553 975 -4.38553
46 841 843 77327. 0.1166 2.93 808 -4.56093 806 -4.56330
47 888 890 76339. 0.1192 2.90 625 -4.80558 623 -4.80783
48 885 884 75390. 0.1218 2.87 637 -4.77385 638 -4.77272
49 930 930 74451. 0.1243 2.84 575 -4.86273 575 -4.86273
50 918 920 73534. 0.1269 2.81 438 -5.12260 437 -5.12478
51 887 889 72623. 0.1294 2.78 384 -5.24141 384 -5.24367
52 1006 1006 71742. 0.1320 2.75 376 -5.25099 376 -5.25099
53 968 968 70872. 0.1347 2.72 328 -5.37552 328 -5.37552
54 851 854 70015. 0.1371 2.70 294 -5.47176 293 -5.47527
55 984 984 69190. 0.1397 2.68 247 -5.63499 247 -5.63499
56 974 976 68368. 0.1423 2.65 232 -5.68524 232 -5.68729
57 1011 1013 67569. 0.1448 2.63 223 -5.71402 222 -5.71599
58 982 982 66779. 0.1474 2.60 178 -5.92507 178 -5.92507
59 972 972 66006. 0.1500 2.58 168 -5.97492 168 -5.97492
60 1003 1000 65246. 0.1525 2.56 175 -5.92028 176 -5.91728
$$
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 18425.4 476.1 25 52
2 0.00266 0.00522 13.84 26110.1 641.2 77 84
3 0.00522 0.00778 11.33 23437.4 532.6 102 105
4 0.00778 0.01035 9.83 19075.3 405.6 137 136
5 0.01035 0.01291 8.80 13778.7 281.5 140 140
6 0.01291 0.01547 8.04 15226.3 315.4 160 160
7 0.01547 0.01803 7.45 17499.5 355.6 169 168
8 0.01803 0.02059 6.97 11674.1 238.1 194 194
9 0.02059 0.02315 6.57 9343.2 202.2 179 181
10 0.02315 0.02571 6.24 9299.6 228.9 182 199
11 0.02571 0.02828 5.95 9782.3 224.5 213 220
12 0.02828 0.03084 5.69 9080.4 215.6 220 221
13 0.03084 0.03340 5.47 10310.6 241.5 238 239
14 0.03340 0.03596 5.27 10273.9 235.5 247 248
15 0.03596 0.03852 5.10 9283.2 220.6 244 245
16 0.03852 0.04108 4.93 8696.4 209.0 258 259
17 0.04108 0.04364 4.79 8282.5 195.5 269 272
18 0.04364 0.04621 4.65 8304.7 193.1 274 276
19 0.04621 0.04877 4.53 7547.5 180.3 269 273
20 0.04877 0.05133 4.41 6613.5 171.3 286 292
21 0.05133 0.05389 4.31 7129.1 181.7 305 305
22 0.05389 0.05645 4.21 6715.2 169.4 304 304
23 0.05645 0.05901 4.12 6589.1 173.5 304 305
24 0.05901 0.06157 4.03 6108.7 166.2 317 317
25 0.06157 0.06414 3.95 5984.4 169.5 332 331
26 0.06414 0.06670 3.87 5776.7 166.5 337 338
27 0.06670 0.06926 3.80 5479.1 162.2 320 320
28 0.06926 0.07182 3.73 5854.4 176.7 347 347
29 0.07182 0.07438 3.67 5114.2 159.9 363 362
30 0.07438 0.07694 3.61 4747.0 153.0 349 350
31 0.07694 0.07950 3.55 4764.2 153.5 352 352
32 0.07950 0.08207 3.49 4348.6 147.4 381 382
33 0.08207 0.08463 3.44 3737.4 136.7 352 352
34 0.08463 0.08719 3.39 4129.6 144.7 392 395
35 0.08719 0.08975 3.34 3876.4 145.5 392 393
36 0.08975 0.09231 3.29 3306.2 135.9 376 376
37 0.09231 0.09487 3.25 3305.6 137.9 376 380
38 0.09487 0.09743 3.20 3446.2 141.0 425 428
39 0.09743 0.10000 3.16 2480.6 125.4 405 405
40 0.10000 0.10256 3.12 2093.5 120.6 399 400
41 0.10256 0.10512 3.08 2570.1 131.6 435 435
42 0.10512 0.10768 3.05 2021.9 121.1 394 395
43 0.10768 0.11024 3.01 1293.3 110.5 416 416
44 0.11024 0.11280 2.98 1343.3 115.7 433 433
45 0.11280 0.11536 2.94 975.5 109.2 465 465
46 0.11536 0.11793 2.91 807.3 106.0 421 422
47 0.11793 0.12049 2.88 624.8 105.4 444 445
48 0.12049 0.12305 2.85 636.2 107.4 443 442
49 0.12305 0.12561 2.82 575.5 107.7 465 465
50 0.12561 0.12817 2.79 438.3 106.4 459 460
51 0.12817 0.13073 2.77 383.9 105.4 444 445
52 0.13073 0.13329 2.74 376.1 105.1 503 503
53 0.13329 0.13586 2.71 328.0 106.4 484 484
54 0.13586 0.13842 2.69 294.0 105.5 426 427
55 0.13842 0.14098 2.66 247.1 107.3 492 492
56 0.14098 0.14354 2.64 232.2 106.1 487 488
57 0.14354 0.14610 2.62 222.7 103.8 506 507
58 0.14610 0.14866 2.59 178.4 109.7 491 491
59 0.14866 0.15122 2.57 167.8 106.4 486 486
60 0.15122 0.15379 2.55 175.0 111.0 502 500
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 26.0 42.7 30.2 29.7 30.1 29.8 34.9 23.8 31.0 28.7 35.7 23.8 33.7 27.1 39.8 25.4
2 0.00266 13.84 77 43.2 41.3 40.1 44.7 42.7 41.8 43.1 41.6 41.5 43.1 43.6 40.8 41.7 42.9 43.6 41.9
3 0.00522 11.33 102 46.2 47.1 46.3 47.2 46.7 46.7 48.0 45.4 45.5 48.0 44.7 48.8 46.2 47.2 44.9 47.4
4 0.00778 9.83 137 42.5 47.1 42.8 46.3 45.5 43.5 44.6 44.4 46.3 42.8 44.8 44.3 44.9 44.1 46.6 43.8
5 0.01035 8.80 140 44.0 44.7 42.6 46.4 43.5 45.1 44.3 44.3 43.3 45.5 44.6 44.1 43.5 45.1 43.5 44.6
6 0.01291 8.04 160 46.3 45.5 45.1 46.7 45.5 46.4 46.2 45.6 45.5 46.3 45.5 46.3 45.5 46.3 45.4 46.1
7 0.01547 7.45 169 42.8 47.0 43.8 46.4 45.6 44.6 44.7 45.5 44.7 45.4 46.6 43.6 45.4 44.7 45.8 44.8
8 0.01803 6.97 194 45.7 42.8 42.8 46.0 43.9 44.8 43.8 44.8 44.2 44.5 43.5 45.2 43.2 45.4 42.7 44.9
9 0.02059 6.57 179 41.4 43.0 41.7 42.6 41.7 42.6 41.3 43.0 42.5 41.8 44.1 39.9 43.1 41.1 43.6 41.6
10 0.02315 6.24 182 38.7 36.3 36.5 38.4 37.6 37.3 37.6 37.3 37.2 37.7 37.8 37.1 36.9 37.9 37.7 37.4
11 0.02571 5.95 213 37.6 39.1 38.2 38.5 37.2 39.5 38.2 38.5 39.3 37.4 38.8 37.9 38.3 38.5 39.4 38.0
12 0.02828 5.69 220 39.2 38.4 37.4 40.1 38.4 39.2 39.1 38.4 40.5 36.9 38.0 39.4 40.0 37.7 40.2 38.3
13 0.03084 5.47 238 37.7 40.6 38.5 39.6 40.3 37.8 39.4 38.7 39.5 38.6 38.8 39.3 39.1 39.0 39.5 38.9
14 0.03340 5.27 247 39.2 39.3 39.7 38.8 40.3 38.3 39.5 39.0 40.4 38.2 38.9 39.6 38.9 39.5 40.3 38.9
15 0.03596 5.10 244 37.0 38.4 36.8 38.5 36.9 38.4 38.3 37.0 36.3 39.4 38.0 37.4 38.5 36.8 37.1 37.9
16 0.03852 4.93 258 36.8 35.5 35.0 37.3 35.7 36.7 35.8 36.5 36.3 36.0 36.0 36.4 35.5 36.8 35.7 36.3
17 0.04108 4.79 269 37.5 37.6 36.9 38.3 37.9 37.1 36.5 38.6 38.0 37.1 38.1 37.0 37.7 37.4 37.5 37.6
18 0.04364 4.65 274 35.8 36.0 36.9 34.9 33.7 37.7 35.4 36.4 37.5 34.4 35.7 36.1 36.6 35.1 36.7 35.6
19 0.04621 4.53 269 36.0 36.4 36.0 36.4 34.7 37.7 37.6 34.9 37.0 35.2 36.2 36.2 35.2 37.2 38.5 35.5
20 0.04877 4.41 286 30.9 33.6 31.5 32.9 31.7 32.5 31.5 32.9 31.7 32.5 32.6 31.6 31.9 32.4 31.6 32.3
21 0.05133 4.31 305 33.6 36.1 36.1 33.5 34.5 35.1 35.0 34.6 34.7 34.9 35.7 33.8 34.7 34.9 35.8 34.5
22 0.05389 4.21 304 32.1 35.4 33.8 33.5 34.1 33.2 33.1 34.2 33.8 33.5 32.9 34.5 31.8 35.5 32.4 34.1
23 0.05645 4.12 304 32.4 32.4 31.4 33.4 33.2 31.6 30.9 33.9 32.4 32.4 31.7 33.0 31.9 32.9 30.2 33.1
24 0.05901 4.03 317 30.1 29.5 30.1 29.5 29.6 30.0 31.7 27.9 29.4 30.2 29.8 29.8 29.6 29.9 31.2 29.3
25 0.06157 3.95 332 28.6 27.7 27.3 28.9 27.9 28.3 27.7 28.5 29.3 26.9 28.3 28.0 27.9 28.4 29.1 27.8
26 0.06414 3.87 337 27.5 26.7 25.6 28.7 27.8 26.3 27.4 26.8 25.6 28.5 27.6 26.7 29.4 25.0 26.4 27.3
27 0.06670 3.80 320 28.4 25.1 25.8 27.5 26.7 26.6 25.8 27.6 26.6 26.7 26.6 26.7 27.1 26.2 25.6 27.0
28 0.06926 3.73 347 25.1 26.0 25.3 25.7 24.7 26.4 25.1 26.0 26.1 24.9 27.2 23.8 25.1 26.0 27.3 24.9
29 0.07182 3.67 363 24.2 25.7 24.0 26.0 24.7 25.2 25.7 24.4 25.5 24.4 24.7 25.2 25.2 24.8 26.1 24.7
30 0.07438 3.61 349 23.9 22.6 22.1 24.5 23.7 23.1 22.4 24.5 23.2 23.6 23.4 23.3 22.5 24.2 22.3 23.7
31 0.07694 3.55 352 22.6 23.6 23.1 23.0 23.2 22.9 22.1 24.0 23.7 22.5 23.2 22.9 24.1 22.0 22.9 23.1
32 0.07950 3.49 381 21.6 24.1 22.9 22.8 22.3 23.4 23.1 22.5 22.1 23.7 23.6 22.0 21.3 24.1 23.1 22.7
33 0.08207 3.44 352 21.6 19.3 19.0 22.0 20.6 20.3 21.0 20.0 20.2 20.6 20.2 20.6 19.5 21.3 20.5 20.4
34 0.08463 3.39 392 20.3 21.9 20.3 21.9 21.2 21.0 21.6 20.6 21.3 21.0 21.5 20.8 21.3 20.9 22.2 20.8
35 0.08719 3.34 392 19.3 19.9 19.5 19.7 17.7 21.6 18.6 20.7 20.4 18.7 19.5 19.8 18.4 20.9 19.3 19.7
36 0.08975 3.29 376 19.2 18.8 17.8 20.3 18.8 19.1 18.4 19.5 19.9 18.0 19.4 18.6 18.8 19.1 19.8 18.7
37 0.09231 3.25 376 18.5 17.0 17.6 17.9 18.1 17.3 18.6 16.8 17.4 18.1 18.1 17.4 18.3 17.1 18.6 17.5
38 0.09487 3.20 425 18.9 17.5 18.1 18.3 20.3 16.3 18.9 17.5 17.5 18.9 18.0 18.5 18.4 18.0 18.0 18.3
39 0.09743 3.16 405 15.5 15.4 15.0 16.0 16.4 14.5 15.4 15.5 15.1 15.8 14.9 16.0 16.9 14.1 14.4 15.8
40 0.10000 3.12 399 14.5 13.5 13.6 14.4 14.3 13.7 14.5 13.5 14.0 14.1 14.0 14.1 13.2 14.8 14.4 13.9
41 0.10256 3.08 435 13.5 13.8 14.0 13.2 12.6 14.8 13.5 13.8 13.1 14.2 13.8 13.5 12.6 14.8 13.1 13.8
42 0.10512 3.05 394 11.7 13.8 12.6 12.7 12.1 13.3 12.1 13.2 12.7 12.7 12.5 12.9 12.0 13.4 12.0 12.9
43 0.10768 3.01 416 9.8 10.9 10.1 10.6 10.1 10.6 10.7 10.0 11.1 9.6 10.2 10.5 10.8 9.9 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 10.0 9.5 7.5 10.5
45 0.11280 2.94 465 8.0 7.8 7.9 7.9 8.2 7.7 8.3 7.6 7.6 8.3 8.0 7.9 7.8 8.1 8.0 7.9
46 0.11536 2.91 421 7.5 6.6 6.6 7.4 6.9 7.2 7.2 6.9 6.9 7.1 7.3 6.8 7.5 6.5 7.3 6.9
47 0.11793 2.88 444 5.7 5.8 5.8 5.6 6.1 5.3 5.9 5.6 5.5 6.0 5.3 6.2 5.3 6.1 5.2 5.9
48 0.12049 2.85 443 5.7 5.2 5.8 5.1 5.6 5.3 4.8 6.1 5.4 5.5 5.5 5.4 5.1 5.8 4.9 5.7
49 0.12305 2.82 465 5.1 5.0 4.8 5.3 4.6 5.5 4.7 5.5 5.0 5.1 4.8 5.3 5.6 4.5 4.4 5.3
50 0.12561 2.79 459 3.7 4.5 4.0 4.2 3.7 4.4 4.3 3.9 4.1 4.1 3.9 4.3 4.0 4.2 4.0 4.1
51 0.12817 2.77 444 3.6 3.8 3.7 3.6 3.5 3.8 3.6 3.8 3.9 3.4 3.9 3.5 3.7 3.6 4.0 3.6
52 0.13073 2.74 503 3.6 3.6 3.7 3.5 3.6 3.6 3.7 3.5 3.4 3.7 3.6 3.6 3.6 3.6 3.5 3.6
53 0.13329 2.71 484 3.0 3.3 3.4 2.9 2.8 3.6 3.1 3.3 3.1 3.2 2.7 3.6 3.2 3.1 2.6 3.4
54 0.13586 2.69 426 2.7 3.2 2.9 2.9 3.2 2.7 2.9 3.0 3.1 2.8 2.5 3.3 2.9 2.9 2.7 3.0
55 0.13842 2.66 492 2.4 2.3 2.4 2.4 2.5 2.2 2.6 2.1 2.1 2.6 2.2 2.5 2.5 2.2 2.2 2.4
56 0.14098 2.64 487 2.3 2.2 2.3 2.1 2.1 2.3 2.2 2.2 2.3 2.2 2.0 2.5 2.4 2.1 2.1 2.3
57 0.14354 2.62 506 2.3 2.1 1.9 2.4 2.3 2.1 2.2 2.2 2.3 2.1 2.3 2.0 2.0 2.4 2.5 2.1
58 0.14610 2.59 491 1.5 1.8 1.6 1.8 1.7 1.7 1.8 1.5 1.6 1.8 1.6 1.8 1.7 1.7 1.7 1.7
59 0.14866 2.57 486 1.7 1.6 1.6 1.6 1.6 1.7 1.8 1.5 1.7 1.6 1.6 1.7 1.7 1.6 1.8 1.6
60 0.15122 2.55 502 1.7 1.6 1.5 1.8 1.7 1.5 1.6 1.7 1.5 1.7 1.6 1.6 1.6 1.6 1.5 1.7
Totals: 20207 18.1 18.2 17.9 18.4 18.1 18.1 18.1 18.2 18.1 18.1 18.1 18.1 18.0 18.2 18.1 18.1
Amplitudes will be scaled by 0.918 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_6_trunc.mtz
* Title:
mpr78_p21_6 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 = 20188
* 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 = 20207
Number of terms output = 20188
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 1.27 0.35
0 3 0 3.28 0.86
0 5 0 4.86 0.99
0 7 0 4.36 1.33
0 9 0 5.59 1.58
0 11 0 6.47 1.77
0 13 0 5.39 1.46
0 15 0 5.57 1.80
0 17 0 6.31 1.98
0 19 0 7.23 2.18
0 23 0 6.75 2.12
0 25 0 11.02 3.02
0 27 0 12.71 2.94
0 29 0 12.91 3.13
0 31 0 9.74 2.80
0 33 0 9.39 3.05
0 35 0 9.32 3.05
0 37 0 11.08 3.39
0 39 0 10.67 3.30
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) :
19487 12.8 22.7 31.1 38.4 45.0 50.9 56.1 60.9 64.9 68.5 2.89 17.20 160.18 0.20 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) :
720 22.4 31.7 38.3 44.4 48.6 52.2 56.4 59.3 63.2 65.7 2.93 12.49 68.35 9.01 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20207 4039.51 151.36 26.69 18.11 42.44 1.92 22.12 36.28
Minimum F = 0.667
with SD = 0.337
Maximum F = 319.697
with SD = 4.556
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: 37.52 37.98 59.37 42.76
$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 80824
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.1s Elapsed: 0:01