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: 14:29:46
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_7 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_7_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 |
-20+ *
| *
|
| *
| * *
|
-25+ *
| *
| *
| * *
| * * * * * *
| * * *
-30+ * **
| * * * * *
| * *
| * * *
| * *
| * *
-35+ **
|
| *
l | *
o |
g -40+ * *
( |
F |
P |
s | *
q | *
/ -45+
M |
n | *
( |
f | *
f |
) -50+
) | * *
| *
|
|
* | *
1 -55+ * *
0 |
* | *
* | *
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 = -82.025215
Uncertainty in Gradient = 0.3095E+01
X Intercept = -0.1384E-01
Uncertainty in Intercept = 0.1717E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 82.025 SCALE = 1.01394
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 82.0:
$GRAPHS: Wilson plot -Suggested Bfactor 82.0: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 15323 -2.30982 7061 -3.08465
2 152 167 151766. 0.0040 15.74 20763 -1.98915 18898 -2.08326
3 203 209 149091. 0.0065 12.42 18483 -2.08770 17952 -2.11683
4 272 271 146318. 0.0091 10.50 15100 -2.27112 15155 -2.26744
5 281 280 143749. 0.0117 9.23 11084 -2.56258 11123 -2.55902
6 319 319 141155. 0.0142 8.39 12003 -2.46468 12003 -2.46468
7 337 336 138689. 0.0168 7.71 13799 -2.30764 13840 -2.30467
8 387 387 136344. 0.0194 7.18 9202 -2.69573 9202 -2.69573
9 355 362 133890. 0.0219 6.75 7357 -2.90141 7214 -2.92093
10 365 397 131707. 0.0244 6.40 7337 -2.88766 6746 -2.97170
11 426 440 129456. 0.0269 6.10 7683 -2.82440 7438 -2.85673
12 439 442 127306. 0.0295 5.82 7133 -2.88180 7085 -2.88861
13 475 477 125167. 0.0321 5.58 8111 -2.73637 8077 -2.74057
14 494 496 123106. 0.0347 5.37 8065 -2.72551 8032 -2.72955
15 487 490 121134. 0.0373 5.18 7290 -2.81044 7245 -2.81658
16 515 517 119142. 0.0399 5.01 6829 -2.85918 6802 -2.86306
17 538 544 117223. 0.0423 4.86 6493 -2.89337 6421 -2.90446
18 548 552 115363. 0.0449 4.72 6503 -2.87580 6456 -2.88307
19 538 545 113540. 0.0475 4.59 5908 -2.95583 5832 -2.96876
20 572 584 111763. 0.0500 4.47 5171 -3.07324 5065 -3.09400
21 609 610 110013. 0.0526 4.36 5590 -2.97956 5581 -2.98120
22 608 608 108345. 0.0552 4.26 5255 -3.02612 5255 -3.02612
23 607 609 106673. 0.0578 4.16 5164 -3.02804 5147 -3.03132
24 632 634 105048. 0.0603 4.07 4793 -3.08731 4778 -3.09047
25 663 662 103513. 0.0628 3.99 4686 -3.09512 4693 -3.09361
26 674 676 101947. 0.0654 3.91 4525 -3.11482 4512 -3.11778
27 639 639 100420. 0.0680 3.84 4294 -3.15222 4294 -3.15222
28 694 694 98950. 0.0706 3.76 4571 -3.07485 4571 -3.07485
29 725 724 97512. 0.0731 3.70 4006 -3.19224 4011 -3.19086
30 698 700 96103. 0.0756 3.64 3712 -3.25374 3702 -3.25661
31 703 703 94735. 0.0782 3.58 3727 -3.23535 3727 -3.23535
32 762 764 93388. 0.0808 3.52 3398 -3.31372 3389 -3.31634
33 703 704 92077. 0.0834 3.46 2924 -3.44960 2920 -3.45102
34 782 790 90805. 0.0859 3.41 3223 -3.33853 3190 -3.34871
35 784 786 89526. 0.0885 3.36 3031 -3.38568 3023 -3.38823
36 751 751 88309. 0.0910 3.31 2581 -3.53283 2581 -3.53283
37 752 760 87103. 0.0936 3.27 2574 -3.52162 2547 -3.53220
38 849 856 85926. 0.0962 3.22 2690 -3.46397 2668 -3.47218
39 810 810 84765. 0.0987 3.18 1934 -3.78009 1934 -3.78009
40 797 799 83634. 0.1013 3.14 1632 -3.93692 1627 -3.93943
41 870 870 82532. 0.1038 3.10 1998 -3.72099 1998 -3.72099
42 788 790 81447. 0.1064 3.07 1574 -3.94633 1570 -3.94886
43 831 832 80380. 0.1090 3.03 1006 -4.38079 1005 -4.38199
44 866 866 79348. 0.1115 3.00 1039 -4.33599 1039 -4.33599
45 930 930 78312. 0.1141 2.96 754 -4.64334 754 -4.64334
46 841 843 77327. 0.1166 2.93 623 -4.82056 622 -4.82293
47 888 890 76339. 0.1192 2.90 480 -5.06975 479 -5.07200
48 885 884 75390. 0.1218 2.87 487 -5.04193 488 -5.04080
49 928 930 74451. 0.1243 2.84 429 -5.15582 428 -5.15797
50 918 920 73534. 0.1269 2.81 334 -5.39507 333 -5.39724
51 887 889 72623. 0.1294 2.78 290 -5.52183 290 -5.52409
52 1006 1006 71742. 0.1320 2.75 286 -5.52539 286 -5.52539
53 968 968 70872. 0.1347 2.72 247 -5.66059 247 -5.66059
54 851 854 70015. 0.1371 2.70 222 -5.75317 221 -5.75669
55 984 984 69190. 0.1397 2.68 185 -5.92300 185 -5.92300
56 974 976 68368. 0.1423 2.65 173 -5.98091 172 -5.98296
57 1011 1013 67569. 0.1448 2.63 165 -6.01521 165 -6.01719
58 982 982 66779. 0.1474 2.60 131 -6.23710 131 -6.23710
59 972 972 66006. 0.1500 2.58 123 -6.28181 123 -6.28181
60 1003 1000 65246. 0.1525 2.56 128 -6.23325 128 -6.23026
$$
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 14403.8 336.5 25 52
2 0.00266 0.00522 13.84 20493.6 468.3 77 84
3 0.00522 0.00778 11.33 18392.4 385.6 102 105
4 0.00778 0.01035 9.83 14989.4 296.0 137 136
5 0.01035 0.01291 8.80 11044.5 220.8 141 140
6 0.01291 0.01547 8.04 11965.8 232.9 160 160
7 0.01547 0.01803 7.45 13758.2 262.7 169 168
8 0.01803 0.02059 6.97 9178.5 177.2 194 194
9 0.02059 0.02315 6.57 7336.0 147.8 178 181
10 0.02315 0.02571 6.24 7316.9 172.7 183 199
11 0.02571 0.02828 5.95 7682.5 167.5 213 220
12 0.02828 0.03084 5.69 7117.3 159.3 220 221
13 0.03084 0.03340 5.47 8094.4 179.5 238 239
14 0.03340 0.03596 5.27 8065.0 174.3 247 248
15 0.03596 0.03852 5.10 7274.7 162.4 244 245
16 0.03852 0.04108 4.93 6815.5 154.1 258 259
17 0.04108 0.04364 4.79 6492.9 145.0 269 272
18 0.04364 0.04621 4.65 6503.1 143.5 274 276
19 0.04621 0.04877 4.53 5908.1 134.7 269 273
20 0.04877 0.05133 4.41 5171.4 128.0 286 292
21 0.05133 0.05389 4.31 5581.2 134.8 305 305
22 0.05389 0.05645 4.21 5255.1 126.4 304 304
23 0.05645 0.05901 4.12 5155.6 129.6 304 305
24 0.05901 0.06157 4.03 4792.7 124.8 316 317
25 0.06157 0.06414 3.95 4678.9 126.9 332 331
26 0.06414 0.06670 3.87 4525.1 125.2 337 338
27 0.06670 0.06926 3.80 4287.0 122.1 320 320
28 0.06926 0.07182 3.73 4571.2 133.3 347 347
29 0.07182 0.07438 3.67 4000.3 120.7 363 362
30 0.07438 0.07694 3.61 3712.4 115.4 349 350
31 0.07694 0.07950 3.55 3722.2 116.0 352 352
32 0.07950 0.08207 3.49 3397.5 112.8 381 382
33 0.08207 0.08463 3.44 2920.1 103.9 352 352
34 0.08463 0.08719 3.39 3222.6 109.1 391 395
35 0.08719 0.08975 3.34 3030.9 110.7 392 393
36 0.08975 0.09231 3.29 2577.1 104.1 376 376
37 0.09231 0.09487 3.25 2574.0 104.7 376 380
38 0.09487 0.09743 3.20 2686.8 107.2 425 428
39 0.09743 0.10000 3.16 1934.4 96.3 405 405
40 0.10000 0.10256 3.12 1629.5 92.9 399 400
41 0.10256 0.10512 3.08 1998.1 100.3 435 435
42 0.10512 0.10768 3.05 1574.0 93.0 394 395
43 0.10768 0.11024 3.01 1004.8 85.7 416 416
44 0.11024 0.11280 2.98 1038.6 89.6 433 433
45 0.11280 0.11536 2.94 753.8 84.8 465 465
46 0.11536 0.11793 2.91 622.7 82.2 421 422
47 0.11793 0.12049 2.88 479.7 82.0 444 445
48 0.12049 0.12305 2.85 486.6 83.6 443 442
49 0.12305 0.12561 2.82 429.3 83.2 464 465
50 0.12561 0.12817 2.79 333.8 83.0 459 460
51 0.12817 0.13073 2.77 290.1 81.8 444 445
52 0.13073 0.13329 2.74 285.8 81.7 503 503
53 0.13329 0.13586 2.71 246.7 82.1 484 484
54 0.13586 0.13842 2.69 221.9 82.3 426 427
55 0.13842 0.14098 2.66 185.2 83.9 492 492
56 0.14098 0.14354 2.64 172.7 81.5 487 488
57 0.14354 0.14610 2.62 164.8 80.4 506 507
58 0.14610 0.14866 2.59 130.6 85.5 491 491
59 0.14866 0.15122 2.57 123.4 82.8 486 486
60 0.15122 0.15379 2.55 128.0 87.2 502 500
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 28.6 45.8 33.6 31.6 31.9 33.7 37.3 26.9 33.5 31.7 38.6 26.3 37.1 29.3 42.2 28.2
2 0.00266 13.84 77 46.1 44.2 42.8 47.9 45.5 44.9 46.2 44.5 44.2 46.3 46.5 43.8 44.3 46.2 46.4 44.9
3 0.00522 11.33 102 49.3 51.0 49.7 50.8 50.2 50.4 51.5 49.0 49.3 51.3 48.2 52.4 49.9 50.6 48.5 50.9
4 0.00778 9.83 137 45.5 50.1 45.8 49.5 48.6 46.5 48.1 47.0 49.1 46.1 47.7 47.4 47.8 47.3 49.8 46.8
5 0.01035 8.80 141 46.1 47.3 44.8 49.0 45.9 47.4 46.4 47.0 45.4 48.2 46.9 46.5 45.9 47.5 45.2 47.2
6 0.01291 8.04 160 49.1 48.2 48.0 49.3 48.0 49.3 48.9 48.3 48.2 49.1 48.3 49.0 48.4 48.9 48.1 48.8
7 0.01547 7.45 169 45.7 49.6 46.7 48.9 48.3 47.4 47.7 48.0 47.4 48.2 49.9 45.9 48.4 47.2 49.3 47.3
8 0.01803 6.97 194 48.2 45.0 45.1 48.4 46.2 47.2 46.2 47.1 46.6 46.8 45.9 47.5 45.7 47.6 45.3 47.1
9 0.02059 6.57 178 43.9 46.0 44.7 45.1 44.7 45.1 43.9 45.8 45.3 44.4 46.8 42.7 45.8 43.8 46.3 44.3
10 0.02315 6.24 183 40.7 38.1 38.7 40.1 39.4 39.3 39.4 39.3 38.9 39.8 39.8 38.9 38.6 40.0 39.4 39.3
11 0.02571 5.95 213 39.7 41.0 40.3 40.4 39.0 41.7 40.0 40.8 41.4 39.3 40.9 39.8 40.3 40.5 41.4 40.0
12 0.02828 5.69 220 41.3 40.4 39.3 42.4 40.6 41.1 41.3 40.4 42.8 38.7 40.2 41.4 42.0 39.9 42.7 40.2
13 0.03084 5.47 238 39.7 42.8 40.8 41.6 42.6 39.8 41.5 40.9 41.5 40.8 41.0 41.3 41.4 40.9 41.6 41.0
14 0.03340 5.27 247 41.2 41.4 41.6 41.0 42.4 40.4 41.7 40.9 42.7 40.1 41.0 41.6 41.1 41.5 42.8 40.8
15 0.03596 5.10 244 39.1 40.7 38.9 40.7 39.0 40.7 40.4 39.3 38.6 41.4 40.1 39.6 40.9 38.7 39.3 40.0
16 0.03852 4.93 258 38.9 37.2 36.9 39.3 37.6 38.6 37.5 38.6 38.3 37.9 37.8 38.4 37.4 38.7 37.5 38.3
17 0.04108 4.79 269 39.3 39.5 38.7 40.3 39.8 38.9 38.3 40.5 40.1 38.8 40.0 38.9 39.5 39.3 39.5 39.4
18 0.04364 4.65 274 37.6 37.7 38.7 36.7 35.4 39.6 37.2 38.2 39.4 36.1 37.3 38.1 38.5 36.9 38.4 37.4
19 0.04621 4.53 269 37.6 38.1 37.6 38.1 36.4 39.4 39.4 36.5 38.9 36.7 38.0 37.8 36.8 38.9 40.5 37.0
20 0.04877 4.41 286 32.2 35.0 32.8 34.3 33.1 33.8 32.8 34.2 33.0 34.0 34.0 32.9 33.3 33.7 32.9 33.7
21 0.05133 4.31 305 35.5 38.0 38.0 35.3 36.4 36.9 36.8 36.5 36.6 36.7 37.6 35.6 36.5 36.8 37.8 36.3
22 0.05389 4.21 304 33.5 37.0 35.4 34.9 35.7 34.6 34.6 35.8 35.3 35.1 34.3 36.1 33.1 37.2 33.8 35.6
23 0.05645 4.12 304 33.8 33.8 32.7 34.8 34.7 32.9 32.3 35.3 33.8 33.7 32.9 34.5 33.2 34.3 31.4 34.5
24 0.05901 4.03 316 31.3 30.8 31.2 30.8 30.7 31.4 33.2 28.9 30.7 31.3 31.1 31.0 30.9 31.2 32.8 30.4
25 0.06157 3.95 332 29.9 28.7 28.4 30.2 29.1 29.4 28.8 29.8 30.6 27.9 29.5 29.1 29.1 29.5 30.3 28.9
26 0.06414 3.87 337 28.6 27.7 26.5 29.8 28.9 27.3 28.5 27.7 26.5 29.7 28.5 27.7 30.6 25.9 27.3 28.4
27 0.06670 3.80 320 29.5 25.9 26.6 28.6 27.7 27.5 26.8 28.4 27.5 27.7 27.6 27.6 28.1 27.1 26.7 27.9
28 0.06926 3.73 347 25.8 26.8 26.1 26.5 25.4 27.1 25.9 26.7 27.0 25.6 28.1 24.5 25.8 26.8 28.3 25.6
29 0.07182 3.67 363 24.9 26.6 24.9 26.7 25.4 26.1 26.5 25.1 26.3 25.3 25.6 25.9 26.0 25.5 27.0 25.4
30 0.07438 3.61 349 24.8 23.2 22.7 25.3 24.3 23.8 23.1 25.3 23.8 24.3 24.2 23.9 23.2 25.0 23.0 24.5
31 0.07694 3.55 352 23.3 24.4 23.9 23.8 24.0 23.7 22.8 24.8 24.5 23.1 24.0 23.7 25.0 22.6 23.7 23.9
32 0.07950 3.49 381 22.1 24.8 23.5 23.3 22.8 24.0 23.6 23.1 22.7 24.2 24.2 22.5 21.8 24.8 23.7 23.3
33 0.08207 3.44 352 22.2 19.6 19.3 22.6 21.1 20.7 21.5 20.4 20.6 21.2 20.7 21.2 20.0 21.8 21.0 20.9
34 0.08463 3.39 391 20.9 22.6 21.0 22.6 21.9 21.7 22.3 21.3 22.1 21.5 22.2 21.4 22.0 21.5 23.0 21.4
35 0.08719 3.34 392 19.8 20.5 20.0 20.3 18.0 22.3 19.1 21.4 21.0 19.3 20.0 20.4 18.8 21.6 19.7 20.3
36 0.08975 3.29 376 19.6 19.2 18.1 20.7 19.2 19.5 18.8 19.9 20.4 18.3 19.8 18.9 19.3 19.4 20.3 19.1
37 0.09231 3.25 376 19.0 17.3 18.0 18.2 18.6 17.6 19.1 17.2 17.7 18.5 18.4 17.8 18.6 17.6 19.0 17.8
38 0.09487 3.20 425 19.5 17.9 18.6 18.8 20.9 16.6 19.5 17.9 17.9 19.5 18.4 19.0 18.9 18.5 18.5 18.8
39 0.09743 3.16 405 15.9 15.7 15.3 16.4 16.8 14.8 15.7 15.8 15.4 16.2 15.2 16.4 17.3 14.4 14.6 16.1
40 0.10000 3.12 399 14.9 13.6 13.8 14.7 14.5 14.0 14.8 13.7 14.2 14.3 14.2 14.4 13.4 15.1 14.6 14.1
41 0.10256 3.08 435 13.8 14.0 14.3 13.5 12.8 15.1 13.8 14.0 13.4 14.4 14.0 13.8 12.9 15.0 13.4 14.1
42 0.10512 3.05 394 11.8 14.0 12.8 12.9 12.2 13.5 12.3 13.4 12.8 12.9 12.7 13.0 12.1 13.7 12.2 13.1
43 0.10768 3.01 416 9.9 11.0 10.1 10.8 10.2 10.6 10.8 10.0 11.1 9.6 10.2 10.6 10.9 9.9 11.3 10.1
44 0.11024 2.98 433 10.3 9.4 10.2 9.5 10.2 9.5 9.4 10.3 8.8 10.8 9.0 10.6 10.1 9.6 7.5 10.6
45 0.11280 2.94 465 8.0 7.8 7.9 7.9 8.2 7.7 8.3 7.6 7.5 8.3 8.0 7.8 7.8 8.1 7.9 7.9
46 0.11536 2.91 421 7.4 6.6 6.6 7.4 6.8 7.1 7.1 6.8 6.9 7.1 7.3 6.7 7.4 6.5 7.3 6.9
47 0.11793 2.88 444 5.6 5.7 5.8 5.6 6.1 5.2 5.8 5.6 5.4 5.9 5.3 6.2 5.3 6.1 5.1 5.9
48 0.12049 2.85 443 5.6 5.2 5.8 5.0 5.5 5.2 4.8 6.1 5.4 5.4 5.4 5.4 5.0 5.7 4.8 5.6
49 0.12305 2.82 464 5.0 4.9 4.7 5.1 4.4 5.4 4.6 5.4 4.9 5.0 4.8 5.1 5.5 4.3 4.3 5.2
50 0.12561 2.79 459 3.6 4.4 4.0 4.1 3.7 4.4 4.2 3.9 4.0 4.1 3.8 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 4.0 3.4
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 3.3 3.3 2.9 2.7 3.5 3.0 3.2 3.1 3.1 2.6 3.5 3.1 3.0 2.6 3.3
54 0.13586 2.69 426 2.6 3.1 2.8 2.8 3.1 2.6 2.8 2.9 3.0 2.7 2.4 3.3 2.9 2.8 2.6 2.9
55 0.13842 2.66 492 2.3 2.2 2.3 2.3 2.4 2.1 2.5 2.0 2.0 2.5 2.1 2.5 2.4 2.1 2.1 2.3
56 0.14098 2.64 487 2.3 2.1 2.3 2.1 2.1 2.3 2.1 2.2 2.2 2.1 2.0 2.4 2.3 2.0 2.0 2.2
57 0.14354 2.62 506 2.2 2.0 1.8 2.3 2.1 2.0 2.1 2.1 2.2 2.0 2.2 1.9 1.9 2.2 2.4 2.0
58 0.14610 2.59 491 1.4 1.7 1.5 1.7 1.5 1.6 1.7 1.4 1.5 1.6 1.5 1.6 1.6 1.6 1.6 1.6
59 0.14866 2.57 486 1.7 1.5 1.6 1.6 1.6 1.6 1.7 1.4 1.6 1.6 1.6 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 1.5 1.5 1.6 1.4 1.6 1.5 1.5 1.5 1.5 1.4 1.5
Totals: 20205 18.7 18.8 18.5 19.1 18.7 18.8 18.7 18.8 18.8 18.7 18.8 18.7 18.7 18.9 18.8 18.8
Amplitudes will be scaled by 1.007 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_7_trunc.mtz
* Title:
mpr78_p21_7 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 1.25 0.34
0 3 0 3.20 0.85
0 5 0 4.65 0.97
0 7 0 4.30 1.31
0 9 0 5.43 1.55
0 11 0 6.35 1.74
0 13 0 4.93 1.23
0 15 0 5.43 1.76
0 17 0 6.18 1.95
0 19 0 6.99 2.13
0 23 0 6.93 2.19
0 25 0 10.66 2.97
0 27 0 12.31 2.92
0 29 0 12.29 3.11
0 31 0 9.13 2.70
0 33 0 9.28 3.01
0 35 0 8.97 2.96
0 37 0 10.47 3.27
0 39 0 10.02 3.19
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 13.7 23.5 31.5 38.9 45.5 51.2 56.3 61.0 65.0 68.6 2.94 17.64 164.64 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) :
720 22.2 32.1 38.3 44.6 48.8 53.1 56.5 59.3 63.3 65.7 2.96 12.69 69.69 7.13 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20205 3161.56 114.69 27.57 18.78 41.06 1.84 22.31 37.65
Minimum F = 0.672
with SD = 0.339
Maximum F = 310.375
with SD = 4.157
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: 36.26 36.71 57.66 41.39
$TEXT:Warning: $$ comment $$
WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid ***
$$
number A-AX reflections less than 30.0 degrees from dir1 11076
number B-AX reflections less than 30.0 degrees from dir2 10744
number C-AX reflections less than 30.0 degrees from dir3 11044
number overall reflections 80816
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.1s Elapsed: 0:02