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: 11:15:07
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_3 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_3_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 = 20209
* 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 20209 reflections were included in the Wilson plot
1
1 |
| *
| *
|
|
-15+ * * *
|
| *
| *
|
| *
-20+ * *
| ** * * * * *
| * *
| * **
| * * * * *
| * *
-25+ * *
| * *
| * *
| ** *
|
l |
o -30+ * *
g |
( | * *
F |
P |
s |
q -35+
/ | *
M | *
n |
( |
f | *
f -40+
) | *
) |
| *
| * *
|
* -45+
1 | *
0 | *
* | *
* | *
1 | *
-50+
| * *
| *
|
| * * *
|
-55+
+---+-------------+--------------+-------------+--------------+-------------+--------------+-------------+---------------
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 = -76.876534
Uncertainty in Gradient = 0.2805E+01
X Intercept = 0.5060E+00
Uncertainty in Intercept = 0.1556E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 76.877 SCALE = 0.60289
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 76.9:
$GRAPHS: Wilson plot -Suggested Bfactor 76.9: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 34278 -1.50467 15795 -2.27950
2 152 167 151766. 0.0040 15.74 46083 -1.19190 41944 -1.28601
3 203 209 149091. 0.0065 12.42 40786 -1.29622 39615 -1.32535
4 272 271 146318. 0.0091 10.50 33201 -1.48322 33323 -1.47953
5 281 280 143749. 0.0117 9.23 24256 -1.77940 24343 -1.77583
6 319 319 141155. 0.0142 8.39 26148 -1.68608 26148 -1.68608
7 337 336 138689. 0.0168 7.71 30182 -1.52499 30272 -1.52202
8 387 387 136344. 0.0194 7.18 19935 -1.92270 19935 -1.92270
9 357 362 133891. 0.0219 6.75 15919 -2.12949 15699 -2.14340
10 365 397 131707. 0.0244 6.40 15763 -2.12292 14492 -2.20696
11 426 440 129456. 0.0269 6.10 16517 -2.05894 15992 -2.09128
12 439 442 127306. 0.0295 5.82 15189 -2.12601 15086 -2.13282
13 475 477 125167. 0.0321 5.58 17161 -1.98704 17089 -1.99124
14 494 496 123106. 0.0347 5.37 16997 -1.98000 16929 -1.98404
15 487 490 121134. 0.0373 5.18 15327 -2.06725 15234 -2.07339
16 515 517 119142. 0.0399 5.01 14342 -2.11711 14287 -2.12099
17 538 544 117223. 0.0423 4.86 13603 -2.15381 13453 -2.16490
18 548 552 115363. 0.0449 4.72 13632 -2.13569 13533 -2.14296
19 538 545 113540. 0.0475 4.59 12400 -2.21448 12240 -2.22740
20 572 584 111763. 0.0500 4.47 10849 -2.33231 10626 -2.35307
21 609 610 110013. 0.0526 4.36 11712 -2.23999 11693 -2.24164
22 608 608 108345. 0.0552 4.26 11028 -2.28488 11028 -2.28488
23 607 609 106673. 0.0578 4.16 10837 -2.28679 10802 -2.29007
24 634 634 105048. 0.0603 4.07 10004 -2.35147 10004 -2.35147
25 663 662 103513. 0.0628 3.99 9814 -2.35587 9829 -2.35436
26 674 676 101947. 0.0654 3.91 9475 -2.37576 9447 -2.37873
27 639 639 100420. 0.0680 3.84 9000 -2.41219 9000 -2.41219
28 694 694 98950. 0.0706 3.76 9544 -2.33871 9544 -2.33871
29 725 724 97512. 0.0731 3.70 8357 -2.45694 8368 -2.45556
30 698 700 96103. 0.0756 3.64 7775 -2.51446 7753 -2.51732
31 703 703 94735. 0.0782 3.58 7797 -2.49741 7797 -2.49741
32 762 764 93388. 0.0808 3.52 7104 -2.57611 7085 -2.57873
33 703 704 92077. 0.0834 3.46 6126 -2.71014 6117 -2.71156
34 784 790 90805. 0.0859 3.41 6724 -2.60303 6673 -2.61065
35 784 786 89526. 0.0885 3.36 6327 -2.64966 6311 -2.65221
36 751 751 88309. 0.0910 3.31 5401 -2.79423 5401 -2.79423
37 752 760 87103. 0.0936 3.27 5387 -2.78303 5331 -2.79362
38 849 856 85926. 0.0962 3.22 5616 -2.72785 5570 -2.73606
39 810 810 84765. 0.0987 3.18 4063 -3.03797 4063 -3.03797
40 797 799 83634. 0.1013 3.14 3444 -3.18967 3436 -3.19218
41 870 870 82532. 0.1038 3.10 4175 -2.98402 4175 -2.98402
42 788 790 81447. 0.1064 3.07 3320 -3.19994 3312 -3.20248
43 831 832 80380. 0.1090 3.03 2150 -3.62138 2147 -3.62258
44 866 866 79348. 0.1115 3.00 2209 -3.58110 2209 -3.58110
45 930 930 78312. 0.1141 2.96 1625 -3.87508 1625 -3.87508
46 841 843 77327. 0.1166 2.93 1357 -4.04280 1354 -4.04518
47 888 890 76339. 0.1192 2.90 1059 -4.27805 1056 -4.28030
48 885 884 75390. 0.1218 2.87 1075 -4.25023 1076 -4.24910
49 930 930 74451. 0.1243 2.84 987 -4.32343 987 -4.32343
50 918 920 73534. 0.1269 2.81 766 -4.56422 764 -4.56640
51 887 889 72623. 0.1294 2.78 676 -4.67741 674 -4.67966
52 1006 1006 71742. 0.1320 2.75 661 -4.68704 661 -4.68704
53 968 968 70872. 0.1347 2.72 584 -4.79815 584 -4.79815
54 851 854 70015. 0.1371 2.70 539 -4.86751 537 -4.87103
55 984 984 69190. 0.1397 2.68 460 -5.01334 460 -5.01334
56 974 976 68368. 0.1423 2.65 428 -5.07425 427 -5.07630
57 1011 1013 67569. 0.1448 2.63 413 -5.09746 412 -5.09943
58 982 982 66779. 0.1474 2.60 344 -5.26967 344 -5.26967
59 972 972 66006. 0.1500 2.58 329 -5.30093 329 -5.30093
60 1003 1000 65246. 0.1525 2.56 339 -5.26040 340 -5.25741
$$
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 32221.7 1156.6 25 52
2 0.00266 0.00522 13.84 45484.4 1560.5 77 84
3 0.00522 0.00778 11.33 40585.7 1311.0 102 105
4 0.00778 0.01035 9.83 32958.3 986.4 137 136
5 0.01035 0.01291 8.80 24170.2 680.4 141 140
6 0.01291 0.01547 8.04 26066.5 722.6 160 160
7 0.01547 0.01803 7.45 30092.5 829.4 169 168
8 0.01803 0.02059 6.97 19883.7 536.5 194 194
9 0.02059 0.02315 6.57 15874.9 432.1 179 181
10 0.02315 0.02571 6.24 15719.9 489.9 183 199
11 0.02571 0.02828 5.95 16517.2 494.1 213 220
12 0.02828 0.03084 5.69 15154.6 483.8 220 221
13 0.03084 0.03340 5.47 17124.5 561.1 238 239
14 0.03340 0.03596 5.27 16997.2 547.1 247 248
15 0.03596 0.03852 5.10 15296.1 516.7 244 245
16 0.03852 0.04108 4.93 14314.3 485.2 258 259
17 0.04108 0.04364 4.79 13602.8 463.9 269 272
18 0.04364 0.04621 4.65 13631.7 461.8 274 276
19 0.04621 0.04877 4.53 12399.7 419.8 269 273
20 0.04877 0.05133 4.41 10849.0 385.7 286 292
21 0.05133 0.05389 4.31 11692.7 421.7 305 305
22 0.05389 0.05645 4.21 11028.0 394.8 304 304
23 0.05645 0.05901 4.12 10819.4 410.2 304 305
24 0.05901 0.06157 4.03 10003.7 379.4 317 317
25 0.06157 0.06414 3.95 9799.4 389.9 332 331
26 0.06414 0.06670 3.87 9475.3 379.4 337 338
27 0.06670 0.06926 3.80 8985.4 368.9 320 320
28 0.06926 0.07182 3.73 9544.0 412.1 347 347
29 0.07182 0.07438 3.67 8345.0 350.4 363 362
30 0.07438 0.07694 3.61 7775.4 349.3 349 350
31 0.07694 0.07950 3.55 7785.5 339.1 352 352
32 0.07950 0.08207 3.49 7104.0 319.7 381 382
33 0.08207 0.08463 3.44 6116.9 285.6 352 352
34 0.08463 0.08719 3.39 6724.0 301.8 392 395
35 0.08719 0.08975 3.34 6327.3 301.2 392 393
36 0.08975 0.09231 3.29 5394.0 268.9 376 376
37 0.09231 0.09487 3.25 5387.4 281.3 376 380
38 0.09487 0.09743 3.20 5609.5 282.0 425 428
39 0.09743 0.10000 3.16 4063.0 230.2 405 405
40 0.10000 0.10256 3.12 3440.2 215.6 399 400
41 0.10256 0.10512 3.08 4175.2 250.8 435 435
42 0.10512 0.10768 3.05 3320.2 218.4 394 395
43 0.10768 0.11024 3.01 2147.2 182.2 416 416
44 0.11024 0.11280 2.98 2209.4 189.9 433 433
45 0.11280 0.11536 2.94 1625.2 172.1 465 465
46 0.11536 0.11793 2.91 1355.4 164.5 421 422
47 0.11793 0.12049 2.88 1058.8 158.6 444 445
48 0.12049 0.12305 2.85 1073.9 163.0 443 442
49 0.12305 0.12561 2.82 986.8 158.8 465 465
50 0.12561 0.12817 2.79 766.1 156.9 459 460
51 0.12817 0.13073 2.77 674.9 153.9 444 445
52 0.13073 0.13329 2.74 661.0 153.3 503 503
53 0.13329 0.13586 2.71 584.3 154.1 484 484
54 0.13586 0.13842 2.69 538.0 150.7 426 427
55 0.13842 0.14098 2.66 460.0 154.0 492 492
56 0.14098 0.14354 2.64 427.7 151.5 487 488
57 0.14354 0.14610 2.62 412.6 150.7 506 507
58 0.14610 0.14866 2.59 343.6 154.6 491 491
59 0.14866 0.15122 2.57 329.2 152.8 486 486
60 0.15122 0.15379 2.55 338.5 155.9 502 500
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 19.0 30.7 22.7 20.7 21.8 21.9 25.6 17.1 22.5 21.0 26.0 17.4 25.6 18.9 29.0 18.5
2 0.00266 13.84 77 30.4 30.8 29.3 31.9 31.5 29.3 31.6 29.7 29.9 31.2 31.6 29.4 30.6 30.5 32.0 30.1
3 0.00522 11.33 102 33.4 35.4 34.1 35.0 34.8 34.4 35.2 33.9 33.7 35.4 33.4 35.8 34.4 34.7 33.2 35.0
4 0.00778 9.83 137 33.1 34.7 32.7 35.1 34.7 33.0 33.8 33.9 34.8 33.0 34.3 33.4 33.7 34.0 35.2 33.4
5 0.01035 8.80 141 34.2 34.7 33.5 35.5 33.6 35.2 34.8 34.1 33.1 35.9 34.5 34.4 33.8 35.0 33.4 34.8
6 0.01291 8.04 160 35.9 35.8 35.3 36.4 35.2 36.5 35.9 35.8 35.7 36.0 35.6 36.1 35.6 36.1 35.5 36.0
7 0.01547 7.45 169 33.9 36.6 34.3 36.4 36.1 34.6 34.8 35.9 35.2 35.4 36.2 34.5 36.1 34.5 35.5 35.2
8 0.01803 6.97 194 36.3 34.4 34.2 36.7 35.4 35.5 35.4 35.4 35.3 35.6 34.9 35.9 34.6 36.2 34.7 35.6
9 0.02059 6.57 179 34.1 35.4 34.6 34.8 34.3 35.2 34.0 35.5 34.7 34.7 36.1 33.2 35.5 33.8 35.3 34.5
10 0.02315 6.24 183 31.7 30.0 30.2 31.5 31.2 30.4 30.7 30.9 30.4 31.2 31.0 30.6 30.3 31.2 30.5 30.9
11 0.02571 5.95 213 31.1 31.7 31.3 31.4 31.0 31.8 31.1 31.7 31.8 30.9 32.0 30.8 31.1 31.7 32.0 31.1
12 0.02828 5.69 220 30.5 30.1 29.5 31.1 30.1 30.6 30.3 30.3 31.4 29.2 30.2 30.4 31.2 29.5 31.3 30.0
13 0.03084 5.47 238 29.1 30.3 29.1 30.3 29.7 29.6 29.4 29.9 29.6 29.7 29.4 29.9 29.4 30.0 29.1 29.8
14 0.03340 5.27 247 29.8 29.6 29.5 29.8 30.3 29.1 29.9 29.4 30.3 29.2 29.4 29.9 29.7 29.6 30.2 29.5
15 0.03596 5.10 244 27.8 28.9 27.8 28.9 28.1 28.6 28.8 27.9 27.4 29.5 28.5 28.2 29.0 27.6 27.9 28.5
16 0.03852 4.93 258 27.5 27.2 26.5 28.1 27.0 27.7 27.4 27.3 27.6 27.1 27.0 27.6 27.0 27.7 27.3 27.3
17 0.04108 4.79 269 27.8 27.9 27.3 28.5 27.8 27.9 27.5 28.2 28.6 27.2 28.4 27.3 28.3 27.4 28.8 27.6
18 0.04364 4.65 274 26.0 26.6 26.9 25.7 25.3 27.1 26.3 26.3 26.9 25.8 26.6 26.0 26.5 26.1 27.1 26.0
19 0.04621 4.53 269 26.6 27.0 26.7 26.9 25.8 27.8 27.7 26.0 27.3 26.2 26.6 27.0 26.2 27.4 28.0 26.4
20 0.04877 4.41 286 24.0 25.4 24.1 25.2 24.3 24.9 24.2 25.1 24.4 24.8 24.9 24.4 24.5 24.7 24.2 24.8
21 0.05133 4.31 305 25.3 26.4 26.6 25.1 25.6 26.1 25.9 25.8 26.1 25.6 26.7 24.9 26.1 25.5 27.1 25.4
22 0.05389 4.21 304 24.6 26.1 25.2 25.4 25.3 25.3 25.2 25.4 25.1 25.5 24.7 25.9 23.9 26.7 24.3 25.6
23 0.05645 4.12 304 24.4 24.2 23.7 24.9 25.1 23.5 23.3 25.3 24.1 24.5 23.9 24.6 24.2 24.4 22.7 24.8
24 0.05901 4.03 317 23.0 23.1 23.2 22.9 22.9 23.2 24.1 22.0 22.5 23.6 23.0 23.2 22.7 23.4 23.4 23.0
25 0.06157 3.95 332 22.0 21.8 21.6 22.2 21.8 22.0 22.0 21.8 22.3 21.5 22.1 21.7 22.0 21.8 22.6 21.7
26 0.06414 3.87 337 21.7 21.0 20.6 22.2 21.5 21.2 21.7 21.1 20.7 22.0 21.7 21.1 22.8 20.0 21.3 21.4
27 0.06670 3.80 320 21.8 20.6 20.6 21.8 21.2 21.1 20.8 21.6 21.2 21.1 21.2 21.1 21.5 20.8 20.9 21.3
28 0.06926 3.73 347 19.9 20.8 20.0 20.8 19.8 20.9 20.4 20.4 20.8 19.9 21.5 19.2 20.2 20.5 21.9 19.8
29 0.07182 3.67 363 19.7 20.3 19.4 20.7 20.1 20.0 20.2 19.9 20.0 20.0 19.9 20.2 19.8 20.3 20.1 20.0
30 0.07438 3.61 349 18.9 18.2 18.0 19.1 19.0 18.2 18.1 19.2 18.7 18.5 18.7 18.5 17.9 19.3 18.2 18.7
31 0.07694 3.55 352 18.1 19.3 18.8 18.6 18.7 18.7 17.7 19.6 18.9 18.6 18.6 18.8 19.2 18.2 17.8 19.0
32 0.07950 3.49 381 17.9 19.2 18.4 18.7 17.9 19.2 18.8 18.2 18.3 18.9 19.0 18.1 17.3 19.6 18.9 18.4
33 0.08207 3.44 352 17.6 16.3 16.0 18.0 16.9 17.0 17.4 16.6 17.0 17.0 16.9 17.0 16.4 17.5 17.5 16.8
34 0.08463 3.39 392 16.6 18.0 16.9 17.8 17.7 17.0 17.9 16.8 17.4 17.2 17.6 17.1 17.0 17.7 18.2 17.0
35 0.08719 3.34 392 16.3 16.2 16.4 16.1 15.3 17.2 15.5 17.2 16.6 15.9 16.0 16.5 15.6 17.0 15.6 16.5
36 0.08975 3.29 376 15.9 16.1 15.6 16.4 16.2 15.9 15.7 16.3 16.4 15.6 16.4 15.6 15.9 16.1 16.5 15.8
37 0.09231 3.25 376 15.8 14.6 14.7 15.6 15.5 14.9 15.8 14.5 14.9 15.5 15.4 14.9 15.8 14.5 15.8 15.0
38 0.09487 3.20 425 15.9 14.7 15.4 15.3 16.7 14.1 15.7 15.0 14.8 15.8 15.2 15.5 15.4 15.3 15.1 15.4
39 0.09743 3.16 405 13.8 13.4 13.4 13.9 13.9 13.3 13.5 13.7 13.5 13.7 13.1 14.1 14.5 12.8 12.9 13.8
40 0.10000 3.12 399 12.9 12.4 12.2 13.1 12.9 12.5 13.0 12.3 12.6 12.7 12.7 12.6 12.1 13.2 13.1 12.5
41 0.10256 3.08 435 12.0 11.9 12.2 11.6 11.5 12.4 11.8 12.0 11.6 12.3 12.0 11.9 11.0 12.9 11.5 12.1
42 0.10512 3.05 394 10.4 12.3 11.2 11.5 10.9 11.8 10.8 11.9 11.3 11.4 11.4 11.3 11.1 11.6 10.8 11.5
43 0.10768 3.01 416 9.4 10.4 9.7 10.1 9.5 10.2 10.2 9.5 10.4 9.3 9.7 10.1 10.1 9.7 10.6 9.6
44 0.11024 2.98 433 9.4 8.9 9.4 8.9 9.4 8.9 8.7 9.6 8.4 9.9 8.6 9.6 9.3 9.0 7.4 9.7
45 0.11280 2.94 465 8.1 7.8 7.8 8.1 8.1 7.8 8.2 7.6 7.5 8.3 7.9 7.9 7.9 8.0 7.8 8.0
46 0.11536 2.91 421 7.4 7.0 7.0 7.4 7.1 7.3 7.4 7.0 7.0 7.4 7.5 6.9 7.7 6.6 7.5 7.1
47 0.11793 2.88 444 6.2 6.2 6.3 6.0 6.6 5.7 6.2 6.2 6.0 6.3 5.6 6.8 5.8 6.5 5.5 6.4
48 0.12049 2.85 443 6.0 5.6 6.1 5.5 6.1 5.5 5.3 6.4 5.7 5.9 6.0 5.6 5.5 6.1 5.4 5.9
49 0.12305 2.82 465 5.7 5.6 5.5 5.8 5.3 6.0 5.3 5.9 5.6 5.6 5.4 5.8 6.1 5.1 5.1 5.8
50 0.12561 2.79 459 4.4 5.0 4.7 4.8 4.3 5.1 4.8 4.6 4.6 4.8 4.4 5.0 4.7 4.7 4.4 4.8
51 0.12817 2.77 444 4.2 4.4 4.3 4.3 4.1 4.5 4.2 4.4 4.5 4.1 4.5 4.1 4.3 4.3 4.7 4.2
52 0.13073 2.74 503 4.2 4.2 4.3 4.2 4.1 4.4 4.3 4.2 4.1 4.4 4.3 4.2 4.3 4.2 4.2 4.2
53 0.13329 2.71 484 3.7 4.0 4.0 3.7 3.5 4.2 3.7 4.0 3.8 4.0 3.4 4.3 3.8 3.9 3.2 4.1
54 0.13586 2.69 426 3.3 4.0 3.6 3.7 3.9 3.4 3.6 3.7 3.8 3.5 3.3 4.1 3.7 3.6 3.4 3.7
55 0.13842 2.66 492 3.1 3.0 3.0 3.1 3.2 2.9 3.3 2.8 2.8 3.3 2.8 3.3 3.2 3.0 2.8 3.1
56 0.14098 2.64 487 3.0 2.8 3.0 2.8 2.7 3.1 2.9 2.9 3.0 2.8 2.7 3.1 3.0 2.8 2.7 3.0
57 0.14354 2.62 506 3.0 2.7 2.6 3.1 2.9 2.7 2.8 2.8 3.0 2.7 3.0 2.6 2.6 3.0 3.2 2.7
58 0.14610 2.59 491 2.2 2.4 2.2 2.4 2.2 2.3 2.4 2.1 2.2 2.4 2.2 2.4 2.3 2.3 2.3 2.3
59 0.14866 2.57 486 2.3 2.2 2.2 2.3 2.2 2.3 2.4 2.1 2.3 2.2 2.2 2.3 2.3 2.2 2.4 2.2
60 0.15122 2.55 502 2.3 2.2 2.0 2.5 2.3 2.2 2.2 2.3 2.1 2.3 2.3 2.2 2.3 2.2 2.1 2.3
Totals: 20209 14.8 14.9 14.7 15.1 14.9 14.9 14.9 14.9 14.8 14.9 14.9 14.8 14.8 14.9 14.9 14.9
Amplitudes will be scaled by 0.776 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_3_trunc.mtz
* Title:
mpr78_p21_3 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 = 20190
* 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 = 20209
Number of terms output = 20190
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 1.25 0.29
0 3 0 2.34 0.63
0 5 0 5.73 0.78
0 7 0 3.62 1.09
0 9 0 5.13 1.31
0 11 0 6.19 1.46
0 13 0 5.85 1.44
0 15 0 4.39 1.43
0 17 0 4.93 1.57
0 19 0 6.24 1.81
0 23 0 7.09 2.18
0 25 0 12.07 3.11
0 27 0 14.17 2.80
0 29 0 14.25 3.17
0 31 0 10.67 2.70
0 33 0 9.93 3.20
0 35 0 9.68 3.17
0 37 0 12.50 3.65
0 39 0 11.59 3.45
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) :
19488 10.5 20.2 28.8 36.4 43.4 49.8 55.5 60.4 64.7 68.6 2.74 15.59 140.88 0.34 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 30.1 36.8 43.7 48.4 52.0 54.9 58.9 62.3 65.3 2.80 11.79 63.40 15.03 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20209 6733.16 303.44 22.19 14.87 46.55 2.08 22.39 29.70
Minimum F = 0.469
with SD = 0.244
Maximum F = 359.922
with SD = 7.240
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: 41.20 42.03 64.65 46.91
$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 11052
number overall reflections 80832
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.1s Elapsed: 0:01