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: 16:27:19
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_10 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_10_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 = -81.957687
Uncertainty in Gradient = 0.3090E+01
X Intercept = -0.1930E-01
Uncertainty in Intercept = 0.1714E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 81.958 SCALE = 1.01949
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 45 102 154329. 0.0018 23.40 15892 -2.27329 7011 -3.09160
2 152 167 151766. 0.0040 15.74 20396 -2.00702 18564 -2.10113
3 205 209 149091. 0.0065 12.42 18694 -2.07633 18337 -2.09566
4 272 271 146318. 0.0091 10.50 15002 -2.27758 15058 -2.27390
5 281 280 143749. 0.0117 9.23 11042 -2.56639 11081 -2.56282
6 319 319 141155. 0.0142 8.39 11922 -2.47146 11922 -2.47146
7 337 336 138689. 0.0168 7.71 13738 -2.31208 13779 -2.30911
8 387 387 136344. 0.0194 7.18 9156 -2.70074 9156 -2.70074
9 357 362 133891. 0.0219 6.75 7319 -2.90658 7218 -2.92049
10 361 397 131707. 0.0244 6.40 7204 -2.90600 6550 -3.00106
11 426 440 129456. 0.0269 6.10 7667 -2.82648 7423 -2.85882
12 439 442 127306. 0.0295 5.82 7113 -2.88465 7065 -2.89146
13 475 477 125167. 0.0321 5.58 8086 -2.73948 8052 -2.74368
14 494 496 123106. 0.0347 5.37 8032 -2.72964 7999 -2.73368
15 487 490 121134. 0.0373 5.18 7269 -2.81330 7224 -2.81944
16 515 517 119142. 0.0399 5.01 6801 -2.86320 6775 -2.86707
17 538 544 117223. 0.0423 4.86 6472 -2.89664 6400 -2.90773
18 548 552 115363. 0.0449 4.72 6480 -2.87939 6433 -2.88667
19 538 545 113540. 0.0475 4.59 5893 -2.95836 5817 -2.97129
20 572 584 111763. 0.0500 4.47 5160 -3.07549 5054 -3.09625
21 609 610 110013. 0.0526 4.36 5574 -2.98244 5565 -2.98408
22 608 608 108345. 0.0552 4.26 5242 -3.02869 5242 -3.02869
23 607 609 106673. 0.0578 4.16 5145 -3.03168 5128 -3.03497
24 632 634 105048. 0.0603 4.07 4775 -3.09099 4760 -3.09415
25 663 662 103513. 0.0628 3.99 4672 -3.09822 4679 -3.09671
26 674 676 101947. 0.0654 3.91 4510 -3.11813 4497 -3.12109
27 639 639 100420. 0.0680 3.84 4284 -3.15436 4284 -3.15436
28 694 694 98950. 0.0706 3.76 4555 -3.07849 4555 -3.07849
29 725 724 97512. 0.0731 3.70 3995 -3.19490 4001 -3.19352
30 698 700 96103. 0.0756 3.64 3706 -3.25539 3696 -3.25825
31 703 703 94735. 0.0782 3.58 3718 -3.23794 3718 -3.23794
32 762 764 93388. 0.0808 3.52 3396 -3.31421 3387 -3.31683
33 703 704 92077. 0.0834 3.46 2912 -3.45384 2908 -3.45526
34 782 790 90805. 0.0859 3.41 3216 -3.34049 3184 -3.35066
35 784 786 89526. 0.0885 3.36 3022 -3.38865 3014 -3.39120
36 751 751 88309. 0.0910 3.31 2570 -3.53680 2570 -3.53680
37 752 760 87103. 0.0936 3.27 2567 -3.52444 2540 -3.53502
38 849 856 85926. 0.0962 3.22 2686 -3.46532 2664 -3.47353
39 810 810 84765. 0.0987 3.18 1928 -3.78365 1928 -3.78365
40 797 799 83634. 0.1013 3.14 1625 -3.94076 1621 -3.94327
41 870 870 82532. 0.1038 3.10 1995 -3.72266 1995 -3.72266
42 788 790 81447. 0.1064 3.07 1570 -3.94909 1566 -3.95163
43 833 832 80380. 0.1090 3.03 1005 -4.38216 1006 -4.38096
44 866 866 79348. 0.1115 3.00 1034 -4.34029 1034 -4.34029
45 930 930 78312. 0.1141 2.96 752 -4.64531 752 -4.64531
46 841 843 77327. 0.1166 2.93 622 -4.82216 621 -4.82454
47 888 890 76339. 0.1192 2.90 480 -5.06874 479 -5.07099
48 885 884 75390. 0.1218 2.87 487 -5.04179 488 -5.04066
49 928 930 74451. 0.1243 2.84 429 -5.15744 428 -5.15959
50 918 920 73534. 0.1269 2.81 334 -5.39418 333 -5.39635
51 887 889 72623. 0.1294 2.78 289 -5.52498 289 -5.52723
52 1006 1006 71742. 0.1320 2.75 283 -5.53432 283 -5.53432
53 968 968 70872. 0.1347 2.72 248 -5.65542 248 -5.65542
54 851 854 70015. 0.1371 2.70 224 -5.74642 223 -5.74994
55 984 984 69190. 0.1397 2.68 184 -5.92829 184 -5.92829
56 974 976 68368. 0.1423 2.65 172 -5.98601 172 -5.98806
57 1011 1013 67569. 0.1448 2.63 165 -6.01359 165 -6.01557
58 982 982 66779. 0.1474 2.60 131 -6.23518 131 -6.23518
59 972 972 66006. 0.1500 2.58 124 -6.27571 124 -6.27571
60 1003 1000 65246. 0.1525 2.56 127 -6.24045 128 -6.23745
$$
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 14898.4 358.0 24 52
2 0.00266 0.00522 13.84 20130.7 454.3 77 84
3 0.00522 0.00778 11.33 18603.7 402.0 103 105
4 0.00778 0.01035 9.83 14892.8 286.1 137 136
5 0.01035 0.01291 8.80 11002.6 207.5 141 140
6 0.01291 0.01547 8.04 11884.9 225.3 160 160
7 0.01547 0.01803 7.45 13697.2 253.4 169 168
8 0.01803 0.02059 6.97 9132.7 169.6 194 194
9 0.02059 0.02315 6.57 7298.3 141.0 179 181
10 0.02315 0.02571 6.24 7183.7 158.8 181 199
11 0.02571 0.02828 5.95 7666.5 159.9 213 220
12 0.02828 0.03084 5.69 7097.0 155.1 220 221
13 0.03084 0.03340 5.47 8069.3 175.5 238 239
14 0.03340 0.03596 5.27 8031.8 169.4 247 248
15 0.03596 0.03852 5.10 7253.9 159.9 244 245
16 0.03852 0.04108 4.93 6788.2 151.3 258 259
17 0.04108 0.04364 4.79 6471.7 140.6 269 272
18 0.04364 0.04621 4.65 6479.8 140.7 274 276
19 0.04621 0.04877 4.53 5893.2 132.1 269 273
20 0.04877 0.05133 4.41 5159.8 125.6 286 292
21 0.05133 0.05389 4.31 5565.1 132.1 305 305
22 0.05389 0.05645 4.21 5241.6 124.3 304 304
23 0.05645 0.05901 4.12 5136.8 127.8 304 305
24 0.05901 0.06157 4.03 4775.1 121.7 316 317
25 0.06157 0.06414 3.95 4664.5 125.5 332 331
26 0.06414 0.06670 3.87 4510.1 122.6 337 338
27 0.06670 0.06926 3.80 4277.8 119.9 320 320
28 0.06926 0.07182 3.73 4554.5 131.3 347 347
29 0.07182 0.07438 3.67 3989.6 118.4 363 362
30 0.07438 0.07694 3.61 3706.3 113.5 349 350
31 0.07694 0.07950 3.55 3712.6 114.6 352 352
32 0.07950 0.08207 3.49 3395.9 109.5 381 382
33 0.08207 0.08463 3.44 2907.7 100.8 352 352
34 0.08463 0.08719 3.39 3216.3 106.5 391 395
35 0.08719 0.08975 3.34 3021.9 108.8 392 393
36 0.08975 0.09231 3.29 2566.9 101.3 376 376
37 0.09231 0.09487 3.25 2566.8 101.7 376 380
38 0.09487 0.09743 3.20 2683.2 104.6 425 428
39 0.09743 0.10000 3.16 1927.5 92.2 405 405
40 0.10000 0.10256 3.12 1623.2 89.1 399 400
41 0.10256 0.10512 3.08 1994.8 98.0 435 435
42 0.10512 0.10768 3.05 1569.7 90.0 394 395
43 0.10768 0.11024 3.01 1003.4 82.2 417 416
44 0.11024 0.11280 2.98 1034.1 85.5 433 433
45 0.11280 0.11536 2.94 752.3 80.6 465 465
46 0.11536 0.11793 2.91 621.7 78.6 421 422
47 0.11793 0.12049 2.88 480.2 77.9 444 445
48 0.12049 0.12305 2.85 486.6 79.4 443 442
49 0.12305 0.12561 2.82 428.6 79.1 464 465
50 0.12561 0.12817 2.79 334.1 79.0 459 460
51 0.12817 0.13073 2.77 289.1 77.2 444 445
52 0.13073 0.13329 2.74 283.3 77.7 503 503
53 0.13329 0.13586 2.71 247.9 78.4 484 484
54 0.13586 0.13842 2.69 223.4 77.6 426 427
55 0.13842 0.14098 2.66 184.3 78.9 492 492
56 0.14098 0.14354 2.64 171.9 77.9 487 488
57 0.14354 0.14610 2.62 165.1 76.4 506 507
58 0.14610 0.14866 2.59 130.8 80.8 491 491
59 0.14866 0.15122 2.57 124.2 78.0 486 486
60 0.15122 0.15379 2.55 127.0 81.8 502 500
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 24 29.2 48.1 35.8 31.7 31.4 37.5 41.0 25.5 33.8 34.0 38.5 28.5 35.4 32.7 43.4 29.2
2 0.00266 13.84 77 47.8 44.7 44.1 48.9 47.4 45.0 48.0 45.0 45.5 47.3 47.1 45.6 45.7 47.1 47.7 46.0
3 0.00522 11.33 103 50.0 52.5 50.5 52.4 52.1 50.9 52.5 50.4 50.2 52.8 49.0 54.1 50.1 52.8 48.8 52.4
4 0.00778 9.83 137 46.3 53.9 47.7 51.8 50.4 48.9 49.8 49.5 50.9 48.5 50.2 49.2 50.2 49.1 51.5 49.1
5 0.01035 8.80 141 49.1 49.2 47.4 51.3 48.2 50.1 49.0 49.3 47.7 50.8 49.6 48.8 48.2 50.2 47.9 49.6
6 0.01291 8.04 160 52.1 49.8 50.1 51.7 50.6 51.1 50.8 50.9 50.8 51.0 50.7 51.1 50.6 51.1 50.6 51.0
7 0.01547 7.45 169 49.3 51.6 49.5 51.6 51.2 49.9 50.2 51.0 49.5 51.6 51.9 49.3 50.9 50.2 50.4 50.6
8 0.01803 6.97 194 50.6 48.2 48.0 51.1 49.1 49.9 49.2 49.8 50.1 48.9 48.6 50.3 48.1 50.7 48.9 49.7
9 0.02059 6.57 179 45.6 50.2 47.2 48.1 47.1 48.3 46.6 48.7 47.8 47.5 49.7 45.3 48.9 46.3 48.9 47.2
10 0.02315 6.24 181 43.3 40.4 40.7 42.9 42.4 41.3 42.1 41.4 41.2 42.3 42.2 41.4 40.9 42.5 42.1 41.7
11 0.02571 5.95 213 42.1 43.1 42.6 42.7 41.9 43.4 42.0 43.3 43.8 41.4 43.0 42.2 42.2 43.2 43.5 42.3
12 0.02828 5.69 220 43.8 41.7 41.2 44.1 42.2 43.3 43.1 42.2 44.8 40.4 42.0 43.3 43.9 41.7 44.7 42.0
13 0.03084 5.47 238 41.2 44.3 42.2 43.1 43.8 41.5 42.9 42.4 42.6 42.7 42.4 42.8 42.8 42.4 42.6 42.6
14 0.03340 5.27 247 42.6 42.6 42.7 42.5 43.8 41.6 43.3 42.0 44.1 41.4 42.4 42.9 42.3 43.0 44.4 42.1
15 0.03596 5.10 244 39.8 42.3 40.1 41.8 39.8 42.1 41.4 40.5 39.8 42.4 41.1 40.9 42.1 39.7 40.3 41.2
16 0.03852 4.93 258 39.7 38.4 37.9 40.2 38.7 39.4 38.3 39.7 38.9 39.2 38.6 39.6 38.1 39.9 37.7 39.5
17 0.04108 4.79 269 40.6 40.7 39.7 41.7 41.2 40.0 39.6 41.7 41.3 40.1 41.5 39.8 40.8 40.5 41.1 40.5
18 0.04364 4.65 274 38.5 38.3 39.6 37.2 35.9 40.5 37.8 39.0 40.1 36.8 38.1 38.8 39.2 37.6 39.1 38.2
19 0.04621 4.53 269 38.5 39.1 38.5 39.1 37.4 40.2 40.6 37.1 39.8 37.6 38.6 39.0 37.7 39.9 41.5 37.9
20 0.04877 4.41 286 33.0 35.9 33.6 35.2 34.0 34.7 33.4 35.5 34.0 34.7 35.0 33.7 34.3 34.4 33.6 34.6
21 0.05133 4.31 305 36.4 38.5 38.8 36.0 37.1 37.7 37.7 37.1 37.3 37.5 38.5 36.2 37.0 37.8 38.7 37.0
22 0.05389 4.21 304 34.2 37.7 36.2 35.6 36.5 35.4 35.3 36.6 36.1 35.8 35.0 36.9 33.9 37.9 34.5 36.4
23 0.05645 4.12 304 34.5 34.6 33.7 35.4 35.6 33.6 32.9 36.3 34.4 34.7 33.9 35.1 33.9 35.2 31.9 35.4
24 0.05901 4.03 316 32.3 31.8 32.2 31.8 31.6 32.4 34.0 30.0 32.0 32.1 32.0 32.0 31.5 32.5 33.8 31.4
25 0.06157 3.95 332 30.6 29.2 28.9 30.9 29.4 30.4 29.6 30.2 31.0 28.8 30.1 29.7 29.7 30.1 30.8 29.6
26 0.06414 3.87 337 29.3 28.3 27.3 30.4 29.3 28.3 29.1 28.5 27.1 30.5 29.2 28.4 31.1 26.7 27.7 29.1
27 0.06670 3.80 320 30.3 27.0 27.8 29.3 29.1 27.9 27.7 29.4 28.4 28.6 28.5 28.6 29.0 28.0 27.5 28.9
28 0.06926 3.73 347 26.5 27.8 26.9 27.3 26.4 27.9 26.8 27.5 27.9 26.3 28.9 25.3 26.7 27.6 29.2 26.4
29 0.07182 3.67 363 26.1 27.1 25.8 27.5 26.3 26.8 27.4 25.9 26.9 26.3 26.3 26.8 26.8 26.4 27.5 26.3
30 0.07438 3.61 349 25.2 24.2 23.4 26.0 24.7 24.7 23.7 26.0 24.6 24.9 25.0 24.5 23.9 25.6 23.9 25.1
31 0.07694 3.55 352 23.9 25.0 24.6 24.3 24.8 24.1 23.3 25.6 25.1 23.8 24.5 24.4 25.3 23.5 24.0 24.6
32 0.07950 3.49 381 23.0 25.3 24.0 24.4 23.5 24.9 24.5 23.9 23.5 25.0 25.0 23.3 22.6 25.5 24.5 24.0
33 0.08207 3.44 352 22.7 20.5 20.0 23.3 22.0 21.2 22.1 21.2 21.4 21.8 21.5 21.7 20.7 22.5 21.9 21.5
34 0.08463 3.39 391 21.6 23.0 21.6 23.1 22.5 22.2 22.8 21.9 22.6 22.1 22.8 21.9 22.6 22.0 23.5 21.9
35 0.08719 3.34 392 20.4 20.8 20.4 20.8 18.7 22.6 19.4 22.0 21.5 19.7 20.4 20.9 19.3 22.0 20.1 20.8
36 0.08975 3.29 376 20.2 19.8 18.8 21.2 19.9 20.1 19.4 20.5 20.9 19.0 20.4 19.6 20.0 20.0 20.8 19.7
37 0.09231 3.25 376 19.8 17.9 18.6 19.0 19.2 18.4 19.8 17.8 18.5 19.1 19.0 18.6 19.3 18.2 19.7 18.5
38 0.09487 3.20 425 20.1 18.4 19.2 19.3 21.2 17.4 19.9 18.5 18.4 20.1 19.0 19.5 19.5 19.0 18.8 19.4
39 0.09743 3.16 405 16.3 16.3 15.8 16.9 17.0 15.6 16.2 16.5 15.9 16.7 15.7 16.9 17.9 14.9 15.0 16.7
40 0.10000 3.12 399 15.3 14.2 14.2 15.3 15.1 14.4 15.3 14.1 14.7 14.9 14.6 14.9 13.9 15.6 15.1 14.7
41 0.10256 3.08 435 14.0 14.6 14.6 14.0 13.4 15.3 14.0 14.5 13.9 14.7 14.4 14.2 13.2 15.6 13.7 14.5
42 0.10512 3.05 394 12.1 14.3 13.1 13.3 12.6 13.7 12.6 13.8 13.2 13.2 13.2 13.2 12.4 14.1 12.7 13.4
43 0.10768 3.01 417 10.3 11.4 10.5 11.3 10.7 11.0 11.2 10.5 11.7 10.0 10.6 11.1 11.5 10.3 11.8 10.5
44 0.11024 2.98 433 10.6 9.7 10.5 9.8 10.4 9.9 9.7 10.7 9.2 11.1 9.3 11.0 10.5 9.8 7.8 10.9
45 0.11280 2.94 465 8.5 8.2 8.4 8.3 8.6 8.1 8.7 8.0 7.8 8.9 8.4 8.3 8.1 8.6 8.2 8.4
46 0.11536 2.91 421 7.7 6.8 6.9 7.6 7.1 7.4 7.3 7.1 7.1 7.3 7.6 6.8 7.7 6.6 7.6 7.1
47 0.11793 2.88 444 5.9 6.0 6.1 5.9 6.5 5.5 6.2 5.8 5.6 6.3 5.5 6.6 5.6 6.3 5.3 6.2
48 0.12049 2.85 443 5.9 5.4 6.0 5.2 5.9 5.5 5.0 6.4 5.6 5.7 5.7 5.6 5.2 6.0 5.0 5.9
49 0.12305 2.82 464 5.3 5.1 5.0 5.4 4.7 5.7 4.8 5.7 5.2 5.2 5.0 5.5 5.7 4.7 4.5 5.4
50 0.12561 2.79 459 3.8 4.6 4.1 4.3 3.8 4.6 4.4 4.1 4.2 4.3 4.0 4.5 4.2 4.3 4.1 4.3
51 0.12817 2.77 444 3.6 3.9 3.8 3.7 3.5 4.0 3.7 3.8 4.1 3.5 4.0 3.5 3.8 3.7 4.2 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 3.8 3.6 3.6 3.7 3.6 3.5 3.6
53 0.13329 2.71 484 3.1 3.4 3.4 3.1 2.9 3.6 3.2 3.3 3.2 3.3 2.8 3.7 3.3 3.2 2.7 3.4
54 0.13586 2.69 426 2.8 3.2 3.0 3.0 3.2 2.8 2.9 3.1 3.1 2.9 2.6 3.4 3.0 3.0 2.6 3.1
55 0.13842 2.66 492 2.4 2.4 2.4 2.4 2.5 2.3 2.6 2.2 2.2 2.7 2.3 2.6 2.6 2.3 2.2 2.5
56 0.14098 2.64 487 2.3 2.1 2.3 2.2 2.1 2.3 2.2 2.3 2.3 2.2 2.1 2.4 2.3 2.1 2.1 2.3
57 0.14354 2.62 506 2.3 2.1 1.9 2.4 2.3 2.0 2.2 2.1 2.3 2.0 2.3 2.0 2.0 2.4 2.6 2.0
58 0.14610 2.59 491 1.5 1.8 1.6 1.8 1.6 1.7 1.9 1.5 1.6 1.8 1.6 1.7 1.7 1.7 1.7 1.6
59 0.14866 2.57 486 1.7 1.6 1.7 1.6 1.6 1.7 1.8 1.5 1.6 1.7 1.6 1.7 1.7 1.6 1.7 1.6
60 0.15122 2.55 502 1.6 1.6 1.4 1.8 1.7 1.5 1.5 1.7 1.5 1.7 1.6 1.6 1.6 1.6 1.5 1.6
Totals: 20205 19.4 19.5 19.2 19.7 19.4 19.4 19.4 19.5 19.5 19.4 19.5 19.4 19.3 19.5 19.4 19.4
Amplitudes will be scaled by 1.010 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_10_trunc.mtz
* Title:
mpr78_p21_10 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 1.26 0.34
0 3 0 2.45 0.68
0 5 0 4.66 0.98
0 7 0 4.29 1.31
0 9 0 5.30 1.52
0 11 0 6.03 1.62
0 13 0 4.68 1.21
0 15 0 4.77 1.56
0 17 0 5.56 1.75
0 19 0 6.43 1.94
0 23 0 6.76 2.10
0 25 0 10.63 2.96
0 27 0 12.38 2.91
0 29 0 12.27 3.13
0 31 0 8.66 1.99
0 33 0 9.04 2.94
0 35 0 8.59 2.85
0 37 0 10.31 3.20
0 39 0 10.05 3.16
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) :
19483 13.6 23.4 31.6 38.9 45.6 51.2 56.4 61.1 65.0 68.6 2.94 17.64 165.08 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) :
722 21.9 31.9 38.1 44.3 48.6 51.8 56.1 59.6 63.0 65.5 2.97 12.65 69.52 7.20 0.02
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 20205 3151.01 110.95 28.40 19.43 41.11 1.78 23.07 38.93
Minimum F = 0.572
with SD = 0.291
Maximum F = 312.307
with SD = 4.183
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: 36.31 36.73 57.76 41.44
$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 11044
number overall reflections 80816
TRUNCATE: Normal termination
Times: User: 0.6s System: 0.1s Elapsed: 0:01