Hello guys,
I am having some problems running Aimless from the CCP4i packages. I
want to scale without merging the data. The input mtz file for aimless was
either the mtz file directly from Imosflm integration, or from Pointless
from a previous run on Imosflm. I ran both pointless and aimless
successfully on the Imosflm UI, after integration. However I just couldn't
do it from the CCP4i. From the log it seems there's always an error
message: "#CCP4I TERMINATION STATUS 0 "OpenFile: cannot open file
TILEIMAGE.img"
I googled this line and found no hit. So does anyone know what's
happening and how to solve this problem?
Thank you,
Best,
Jiang Xu
Lin Chen Research Group
University of Southern California
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#CCP4I VERSION CCP4Interface 7.0.078
#CCP4I SCRIPT LOG aimless
#CCP4I DATE 16 Jun 2021 10:32:41
#CCP4I USER linchenlab
#CCP4I PROJECT alpha1actx
#CCP4I JOB_ID 17
#CCP4I SCRATCH /tmp/linchenlab
#CCP4I HOSTNAME linchenlab
#CCP4I PID 10938
###############################################################
###############################################################
###############################################################
### CCP4 7.0.078: POINTLESS version 1.11.21 : 10/05/19##
###############################################################
User: unknown Run date: 16/ 6/2021 Run time: 10:32:41
Please reference: Collaborative Computational Project, Number 4. 2011.
"Overview of the CCP4 suite and current developments". Acta Cryst. D67,
235-242.
as well as any specific reference in the program write-up.
==== Command line arguments ====
HKLOUT /tmp/linchenlab/alpha1actx_17_2_mtz.tmp
XMLOUT /home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_pointless.xml
Release Date: 10th May 2019
==== Input command lines ====
HKLIN /home/linchenlab/ccp4/jiangxu/alpha1actx/pointless_run_11_00001.mtz
## This script run with the command ##########
# /usr/bin/CCP4/ccp4-7.0/bin/pointless HKLOUT
"/tmp/linchenlab/alpha1actx_17_2_mtz.tmp" XMLOUT &
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_pointless.xml"
################################################
==== End of input ====
******************************************************
* *
* POINTLESS *
* 1.11.21 *
* *
* Determine Laue group from unmerged intensities *
* Phil Evans MRC LMB, Cambridge *
* Uses cctbx routines by Ralf Grosse-Kunstleve et al.*
* *
******************************************************
Reflection list generated from file:
/home/linchenlab/ccp4/jiangxu/alpha1actx/pointless_run_11_00001.mtz
Title: Untitled
Space group from HKLIN file : P 21 21 21
Cell: 45.59 46.91 149.84 90.00 90.00 90.00
Resolution range in file: 74.92 2.26
Time for reading file(s): 0.393 secs
===============================================================
>*> Summary of test data read in:
Resolution range accepted: 74.92 2.26
Number of reflections = 15828
Number of observations = 157818
Number of parts = 324574
Number of batches in file = 269
Number of datasets = 1
Project: New Crystal: New Dataset: New
Run number: 1 consists of batches 1 - 269
Resolution range for run: 74.92 2.26
Phi range: 90.51 to 359.51 Time range: 90.51 to 359.51
Closest reciprocal axis to spindle: b* (angle 16.7 degrees)
Unit cell for dataset: 45.59 46.91 149.84 90.00 90.00 90.00
Wavelength: 0.99993
Numbers of observations marked in the FLAG column
By default all flagged observations are rejected
Observations may be counted in more than one category
Flagged Accepted Maximum MaxAccepted
BGratio too large 0 0 1.800 0.000
PKratio too large 53 0 5.100 0.000
Negative < 5sigma 1 0
Gradient too large 3 0 0.047 0.000
Profile-fitted overloads 1 1
Spots on edge 3324 0
XDS misfits (outliers) 0 0
===============================================================
Number of reflections = 15828
Number of observations = 157818
Number of scaled observations = 814
Average multiplicity = 10.0
Resolution range in list: 74.92 -> 2.26
Intensity normalisation: B-factor = -14.3 + -0.0480 * time (final B -27.2)
Estimation of useful resolution for point group determination:
--------------------------------------------------------------
Point group correlation statistics are not reliable for very weak data,
so a high resolution cutoff (for this purpose only) is estimated either
from CC(1/2) using P1 (Friedel) symmetry (limit 0.60), or
from Mean(I/sigma(I)) (limit 6.00), if there are sufficient data
High-resolution estimate from CC(1/2): 2.77
High-resolution estimate from <I/sig(I)>: 3.14
High resolution limit reset to 2.77 using CC(1/2) cutoff (in P1)
$TABLE: Mn(I/sigI) and CC(1/2) [in P1] vs. resolution:
$GRAPHS:Resolution estimate 2.77A:0.000178159|0.196133x0|1:2,4,6,7,9:
$$
N 1/d^2 Dmid CC(1/2) N_CC CCfit Mn(I/sigI) N (I/sigI)/10 $$ $$
1 0.0034 17.04 0.984 96 0.987 82.08 269 8.208
2 0.0100 10.01 0.987 350 0.984 82.59 1009 8.259
3 0.0165 7.78 0.977 514 0.981 42.51 1513 4.251
4 0.0230 6.59 0.968 632 0.977 30.98 1895 3.098
5 0.0296 5.82 0.952 707 0.972 24.85 2105 2.485
6 0.0361 5.26 0.954 768 0.966 28.56 2329 2.856
7 0.0426 4.84 0.947 966 0.958 29.89 2840 2.989
8 0.0492 4.51 0.940 1065 0.949 30.61 3175 3.061
9 0.0557 4.24 0.916 1120 0.939 23.25 3339 2.325
10 0.0622 4.01 0.906 832 0.926 23.44 2390 2.344
11 0.0688 3.81 0.887 718 0.911 14.83 2115 1.483
12 0.0753 3.64 0.844 405 0.893 13.34 1177 1.334
13 0.0818 3.50 0.871 744 0.872 11.97 2226 1.197
14 0.0884 3.36 0.790 1060 0.847 9.04 3077 0.904
15 0.0949 3.25 0.818 1631 0.819 7.94 4591 0.794
16 0.1014 3.14 0.796 1650 0.787 6.52 4610 0.652
17 0.1080 3.04 0.771 1786 0.751 5.18 4833 0.518
18 0.1145 2.96 0.738 1754 0.711 4.39 4656 0.439
19 0.1210 2.87 0.689 1779 0.668 3.83 4690 0.383
20 0.1275 2.80 0.649 1926 0.621 3.11 4810 0.311
21 0.1341 2.73 0.608 1978 0.572 2.89 4889 0.289
22 0.1406 2.67 0.530 469 0.522 2.41 1091 0.241
23 0.1471 2.61 0.487 2110 0.471 2.23 4825 0.223
24 0.1537 2.55 0.444 2070 0.421 2.08 4648 0.208
25 0.1602 2.50 0.351 1936 0.373 2.02 4371 0.202
26 0.1667 2.45 0.303 1876 0.326 1.83 4126 0.183
27 0.1733 2.40 0.298 1924 0.283 1.70 4103 0.170
28 0.1798 2.36 0.173 1753 0.244 1.63 3754 0.163
29 0.1863 2.32 0.179 1813 0.209 1.59 3892 0.159
30 0.1929 2.28 0.187 1369 0.177 1.46 2859 0.146
$$
Checking for possible twinning
L-test for twinning (acentrics only) to maximum resolution 2.769
Neighbouring reflections for test are +- 2 on h,k,l
$TABLE: L-test for twinning, twin fraction 0.021:
$GRAPHS:Cumulative distribution of |L|, estimated fraction 0.021:N:1,2,3,4:
$$
|L| N(|L|) Untwinned Twinned $$ $$
0.0000 0.0000 0.0000 0.0000
0.0500 0.0539 0.0500 0.0749
0.1000 0.1063 0.1000 0.1495
0.1500 0.1583 0.1500 0.2233
0.2000 0.2098 0.2000 0.2960
0.2500 0.2619 0.2500 0.3672
0.3000 0.3137 0.3000 0.4365
0.3500 0.3657 0.3500 0.5036
0.4000 0.4178 0.4000 0.5680
0.4500 0.4695 0.4500 0.6294
0.5000 0.5211 0.5000 0.6875
0.5500 0.5725 0.5500 0.7418
0.6000 0.6240 0.6000 0.7920
0.6500 0.6759 0.6500 0.8377
0.7000 0.7273 0.7000 0.8785
0.7500 0.7780 0.7500 0.9141
0.8000 0.8276 0.8000 0.9440
0.8500 0.8761 0.8500 0.9679
0.9000 0.9223 0.9000 0.9855
0.9500 0.9650 0.9500 0.9963
1.0000 1.0000 1.0000 1.0000
$$
Estimated twin fraction alpha from cumulative N(|L|) plot 0.023 (+/-0.001)
< |L| >: 0.483 (0.5 untwinned, 0.375 perfect twin)
Estimated twin fraction alpha from < |L| > 0.021
< L^2 >: 0.313 (0.333 untwinned, 0.2 perfect twin)
Estimated twin fraction alpha from < L^2 > 0.020
The L-test suggests that the data are not twinned
Note that the estimate of the twin fraction from the L-test is not very
accurate,
particularly for high twin fractions. Better estimates from other tests need
knowledge of
the point group and the twin operator, which are not available here
Also these statistics come from possibly unscaled (and unmerged) data,
so may be inaccurate for that reason
Time for twinning test 0.841 secs
======================================================================
- - - - Checking for possible non-primitive lattice absences in a primitive
lattice
Resolution range used in test: 74.9 to 2.77
For each lattice centering type, divide reflections into systematically present
and systematically absent groups
Systematic absences expected for different lattice centering types
A k+l = 2n (unconventional setting, usually C)
B h+l = 2n (unconventional setting, usually C)
C h+k = 2n
I h+k+l = 2n
F h,k,l all = 2n or h,k,l all != 2n
R:H -h+k+l = 3n (hexagonal axes)
H h-k = 3n hexagonal system
Key to table:
N number of putative 'absent' observations in that lattice
< I >present mean intensity for 'present' reflections
< I >absent mean intensity for 'absent' reflections
< E^2 >present mean I/sig(I) for 'present' reflections
< E^2 >absent mean I/sig(I) for 'absent' reflections, usually = 1.0, ~=0
if centered
LatticeType Overall A B C I F
N 84810 42431 42416 42479 42333 63663
< I >present 620 643 626 624 621 653
< I >absent 597 614 616 619 609
< E^2 >present 0.99 1.01 1.00 1.00 0.98 1.04
< E^2 >absent 0.96 0.97 0.98 0.99 0.97
Centering probability 0.00 0.00 0.00 0.00 0.00
No extra lattice symmetry found
- - - -
Time for lattice absence test 0.018 secs
Model for expectation(CC) = E(m) if symmetry is absent P(m;!S) = (1-m^k)^(1/k)
with k = 2.2
Unit cell (from HKLIN file) used to derive lattice symmetry with tolerance
2.0 degrees
45.59 46.91 149.84 90.00 90.00 90.00
Tolerance (and delta) is the maximum deviation from the
expected angle between two-fold axes in the lattice group
Lattice point group: P 4 2 2
Reindexing or changing symmetry
Reindex operator from input cell to lattice cell: [h,k,l]
h' = ( h k l ) ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
Lattice unit cell after reindexing: deviation 1.63 degrees
45.59 46.91 149.84 90.00 90.00 90.00
Overall CC for 20000 unrelated pairs: 0.008 N= 20000, high resolution limit
2.77
Estimated expectation value of true correlation coefficient E(CC) = 0.796
Estimated sd(CC) = 1.015 / Sqrt(N)
NOTE: high multiplicity data. Maximum multiplicity 32 reduced to maximum 25
to save time
Number of reflections omitted from ice rings: 177
Estimated E(CC) of true correlation coefficient from identity = 0.853
*******************************************
Analysing rotational symmetry in lattice group P 4/m m m
----------------------------------------------
Scores for each symmetry element
Nelmt Lklhd Z-cc CC N Rmeas Symmetry & operator (in Lattice
Cell)
1 0.933 8.80 0.88 44210 0.286 identity
2 0.934 8.75 0.87 57024 0.262 *** 2-fold l ( 0 0 1) {-h,-k,l}
3 0.933 8.68 0.87 57967 0.255 *** 2-fold k ( 0 1 0) {-h,k,-l}
4 0.931 8.58 0.86 61157 0.267 *** 2-fold h ( 1 0 0) {h,-k,-l}
5 0.050 0.03 0.00 56678 0.637 2-fold ( 1-1 0) {-k,-h,-l}
6 0.050 0.04 0.00 58239 0.637 2-fold ( 1 1 0) {k,h,-l}
7 0.052 -0.06 -0.01 114848 0.602 4-fold l ( 0 0 1) {-k,h,l}{k,-h,l}
Time to determine pointgroup: 1.596 secs
Acceptable Laue groups have scores above 0.20
Scores for all possible Laue groups which are sub-groups of lattice group
-------------------------------------------------------------------------
Note that correlation coefficients are from intensities approximately normalised
by resolution, so will be worse than the usual values
Rmeas is the multiplicity weighted R-factor
Lklhd is a likelihood measure, a probability used in the ranking of space groups
Z-scores are from combined scores for all symmetry elements
in the sub-group (Z+) or not in sub-group (Z-)
NetZ = Z+ - Z-
Net Z-scores are calculated for correlation coefficients (cc)
The point-group Z-scores Zc are calculated
as the Zcc-scores recalculated for all symmetry elements for or against,
CC- and R- are the correlation coefficients and R-factors for symmetry elements
not in the group
Delta is maximum angular difference (degrees) between original cell
and cell with symmetry constraints imposed
The reindex operator converts original index scheme into the conventional
scheme for sub-group
Accepted Laue groups are marked '>'
The HKLIN Laue group is marked '=' if accepted, '-' if rejected
Laue Group Lklhd NetZc Zc+ Zc- CC CC- Rmeas R- Delta
ReindexOperator
= 1 P m m m *** 0.984 8.70 8.70 0.00 0.87 0.00 0.27 0.62 0.0
[h,k,l]
2 P 1 2/m 1 0.005 5.32 8.77 3.46 0.88 0.35 0.27 0.48 0.0
[-h,-l,-k]
3 P 1 2/m 1 0.005 5.27 8.74 3.47 0.87 0.35 0.27 0.48 0.0
[h,k,l]
4 P 1 2/m 1 0.005 5.23 8.69 3.46 0.87 0.35 0.28 0.48 0.0
[-k,-h,-l]
5 P -1 0.000 4.47 8.80 4.33 0.88 0.43 0.29 0.44 0.0
[h,k,l]
6 P 4/m 0.000 1.38 5.77 4.39 0.58 0.44 0.38 0.44 1.6
[h,k,l]
7 P 4/m m m 0.000 5.00 5.00 0.00 0.50 0.00 0.42 0.00 1.6
[h,k,l]
8 C 1 2/m 1 0.000 -0.58 4.58 5.16 0.46 0.52 0.45 0.40 1.6
[h+k,-h+k,l]
9 C 1 2/m 1 0.000 -0.56 4.59 5.16 0.46 0.52 0.45 0.40 1.6
[h-k,h+k,l]
10 C m m m 0.000 -1.13 4.51 5.64 0.45 0.56 0.45 0.38 1.6
[h+k,-h+k,l]
********************************************************
Testing Lauegroups for systematic absences
------------------------------------------
I' is intensity adjusted by subtraction of a small fraction (0.02, NEIGHBOUR)
of the neighbouring intensities, to allow for possible overlap
$TABLE: Axial reflections, axis a (lattice frame) screw axis 2(1):
$GRAPHS:I/sigI vs. index, axis a, screw axis 2(1):N:1,4,5:
:I vs. index, axis a, screw axis 2(1):N:1,2:
$$
Index I sigI I/sigI I'/sigI $$ $$
1 -3 3 -0.82 0.00
2 2988 10 309.93 309.91
3 9 7 1.19 0.00
4 273 8 34.89 34.81
5 23 14 1.71 0.00
6 3855 23 166.72 166.70
7 -22 15 -1.46 0.00
8 262 36 7.30 7.30
9 -64 24 -2.63 0.00
10 1299 30 43.14 43.12
11 20 29 0.70 0.10
12 678 27 25.41 25.34
13 71 33 2.12 1.14
14 1756 40 43.69 43.65
15 -42 27 -1.58 0.00
16 358 40 9.01 9.01
17 -46 40 -1.14 0.23
18 465 48 9.72 9.68
19 82 68 1.21 1.07
20 -22 70 -0.32 0.00
$$
$TABLE: Axial reflections, axis b (lattice frame) screw axis 2(1):
$GRAPHS:I/sigI vs. index, axis b, screw axis 2(1):N:1,4,5:
:I vs. index, axis b, screw axis 2(1):N:1,2:
$$
Index I sigI I/sigI I'/sigI $$ $$
1 -2 2 -1.10 0.76
2 46 2 21.61 22.28
3 2 3 0.66 0.80
4 273 3 79.66 79.60
5 9 4 2.31 0.01
6 719 5 134.44 134.40
7 4 10 0.34 0.00
8 35 8 4.45 4.62
9 -2 8 -0.29 1.22
10 89 10 9.07 9.06
11 3 11 0.22 0.82
12 111 12 9.17 9.16
13 -25 13 -1.96 0.00
14 508 14 35.17 35.08
15 60 15 3.98 2.61
16 728 15 48.24 48.16
17 0 16 0.00 0.88
18 63 17 3.78 3.76
19 17 18 0.94 1.72
20 140 22 6.47 6.46
$$
$TABLE: Axial reflections, axis c (lattice frame) screw axis 2(1):
$GRAPHS:I/sigI vs. index, axis c, screw axis 2(1):N:1,4,5:
:I vs. index, axis c, screw axis 2(1):N:1,2:
$$
Index I sigI I/sigI I'/sigI $$ $$
3 -6 2 -2.69 0.00
4 1975 6 355.45 356.30
5 8 3 2.37 0.00
6 569 6 100.05 100.02
7 -11 4 -2.49 0.00
8 851 7 124.16 124.16
9 -2 5 -0.48 0.00
10 542 7 76.30 76.29
11 1 6 0.24 0.07
12 198 7 27.14 27.14
13 -15 8 -1.99 0.41
14 248 8 31.08 31.08
15 -1 9 -0.08 0.37
16 363 9 41.48 41.48
17 -9 10 -0.93 0.00
18 1622 16 101.85 101.85
19 -26 12 -2.10 0.00
20 444 14 32.63 32.63
21 -5 12 -0.43 0.00
22 4526 19 238.79 238.79
23 0 13 0.01 0.00
24 364 14 25.85 25.83
25 9 16 0.55 0.00
26 4307 22 197.83 197.82
27 -63 21 -3.05 0.00
28 2628 36 73.83 73.83
29 1 22 0.03 0.00
30 691 26 26.13 26.12
31 8 22 0.38 0.00
32 6027 33 184.32 184.31
33 -13 29 -0.43 0.00
34 8037 40 202.64 202.58
35 107 37 2.92 0.00
36 5623 36 156.48 156.42
37 -43 33 -1.28 0.00
38 6802 42 161.64 161.63
39 40 36 1.11 0.38
40 801 45 18.00 17.99
41 -9 37 -0.25 0.73
42 291 41 7.09 7.06
43 51 41 1.26 0.55
44 1433 41 35.15 35.13
45 -14 44 -0.31 0.16
46 686 37 18.74 18.73
47 15 40 0.37 0.86
48 -32 41 -0.78 0.22
49 62 38 1.63 1.00
50 2436 46 52.47 52.44
51 7 35 0.20 0.44
52 129 39 3.30 3.28
53 27 35 0.77 0.93
54 376 39 9.52 9.51
55 -44 44 -1.00 0.13
56 935 38 24.62 24.62
57 13 45 0.29 0.16
58 -21 38 -0.56 0.46
59 108 41 2.61 2.58
60 61 47 1.29 1.35
61 17 38 0.44 0.86
62 -86 71 -1.21 0.19
63 -63 51 -1.23 0.00
64 8 58 0.15 0.54
65 117 71 1.64 1.63
66 41 72 0.57 0.54
$$
Each 'zone' (axis or plane) in which some reflections may be systematically
absent
are scored by Fourier analysis of I'/sigma(I). 'PeakHeight' is the value
in Fourier space at the relevent point (eg at 1/2 for a 2(1) axis)
relative to the origin. This has an ideal value of 1.0 if the corresponding
symmetry element is present. Zone directions (a,b,c) shown here are in the
lattice group frame
'Probability' is an estimate of how likely the element is to be present
Zone Number PeakHeight SD Probability
ReflectionCondition
Zones for Laue group P m m m
1 screw axis 2(1) [a] 36 0.993 0.337 ** 0.876 h00: h=2n
2 screw axis 2(1) [b] 72 0.950 0.337 ** 0.862 0k0: k=2n
3 screw axis 2(1) [c] 238 0.990 0.198 *** 0.953 00l: l=2n
Time for systematic absence tests: 0.204 secs
Possible spacegroups:
--------------------
Indistinguishable space groups are grouped together on successive lines
'Reindex' is the operator to convert from the input hklin frame to the standard
spacegroup frame.
'TotProb' is a total probability estimate (unnormalised)
'SysAbsProb' is an estimate of the probability of the space group based on
the observed systematic absences.
'Conditions' are the reflection conditions (absences)
Spacegroup TotProb SysAbsProb Reindex Conditions
P 21 21 21 ( 19) 0.708 0.720 h00: h=2n, 0k0:
k=2n, 00l: l=2n (zones 1,2,3)
..........
P 21 2 21 ( 18) 0.113 0.115 h00: h=2n, 00l:
l=2n (zones 1,3)
..........
P 2 21 21 ( 18) 0.100 0.102 0k0: k=2n, 00l:
l=2n (zones 2,3)
..........
P 21 21 2 ( 18) 0.035 0.035 h00: h=2n, 0k0:
k=2n (zones 1,2)
..........
P 2 2 21 ( 17) 0.016 0.016 00l: l=2n (zone 3)
---------------------------------------------------------------
Space group confidence (= Sqrt(Score * (Score - NextBestScore))) = 0.65
Laue group confidence (= Sqrt(Score * (Score - NextBestScore))) = 0.98
Selecting space group P 21 21 21 as there is a single space group with the
highest score
$TEXT:Result: $$ $$
Best Solution: space group P 21 21 21
Reindex operator: [h,k,l]
Laue group probability: 0.984
Systematic absence probability: 0.720
Total probability: 0.708
Space group confidence: 0.649
Laue group confidence 0.981
Unit cell: 45.59 46.91 149.84 90.00 90.00 90.00
74.92 to 2.77 - Resolution range used for Laue group search
74.92 to 2.26 - Resolution range in file, used for systematic absence
check
Number of batches in file: 269
The data do not appear to be twinned, from the L-test
$$
HKLIN spacegroup: P 21 21 21 primitive orthorhombic
/home/linchenlab/ccp4/jiangxu/alpha1actx/pointless_run_11_00001.mtz
Filename: /home/linchenlab/ccp4/jiangxu/alpha1actx/pointless_run_11_00001.mtz
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Final point group choice has alternative indexing possibilities
Alternative indexing possibilities are marked '*' if the cells are
too different at the maximum resolution
CellDifference(A) ReindexOperator
1 0.0 [h,k,l]
2 4.1 * [-k,h,l]
Writing unmerged data to file /tmp/linchenlab/alpha1actx_17_2_mtz.tmp in space
group P 21 21 21
Reindexing operator [h,k,l]
Real space transformation (x,y,z)
* Title:
Untitled
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 New
New
New
45.5900 46.9098 149.8396 90.0000 90.0000 90.0000
0.99993
* Number of Columns = 18
* Number of Reflections = 324574
* Missing value set to NaN in input mtz file
* Number of Batches = 269
* Column Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
FLAG BGPKRATIOS
* Column Types :
H H H Y B J Q J Q R R R R R R I I R
* Associated datasets :
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
45.5900 46.9098 149.8396 90.0000 90.0000 90.0000
* Resolution Range :
0.00018 0.19613 ( 74.920 - 2.258 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P 21 21 21' (number 19)
(spacegroup is known)
$TEXT:Reference: $$ Please cite $$
P.R.Evans, 'Scaling and assessment of data quality' Acta Cryst. D62, 72-82
(2006).
<a href="http://journals.iucr.org/d/issues/2006/01/00/ba5084/index.html";>
<b>PDF</b></a>
P.R.Evans, 'An introduction to data reduction: space-group determination,
scaling and intensity statistics' Acta Cryst. D67, 282-292 (2011)
<a href="http://journals.iucr.org/d/issues/2011/04/00/ba5158/index.html";>
<b>PDF</b></a>
$$
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### CCP4 7.0.078: AIMLESS version 0.7.4 : 13/12/18##
###############################################################
User: unknown Run date: 16/ 6/2021 Run time: 10:32:45
Please reference: Collaborative Computational Project, Number 4. 2011.
"Overview of the CCP4 suite and current developments". Acta Cryst. D67,
235-242.
as well as any specific reference in the program write-up.
==== Command line arguments ====
HKLIN /tmp/linchenlab/alpha1actx_17_2_mtz.tmp
HKLOUT /tmp/linchenlab/alpha1actx_17_3_mtz.tmp
SCALES /home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17.scales
ROGUES /home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_rogues.log
NORMPLOT /home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_normplot.xmgr
ANOMPLOT /home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_anomplot.xmgr
CORRELPLOT
/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_correlplot.xmgr
ROGUEPLOT /home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_rogueplot.xmgr
XMLOUT /home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_aimless.xml
Release Date: 13th December 2018
==== Input command lines ====
title scale_data_without_merging
output &
mtz UNMERGED
## This script run with the command ##########
# /usr/bin/CCP4/ccp4-7.0/bin/aimless HKLIN
"/tmp/linchenlab/alpha1actx_17_2_mtz.tmp" HKLOUT
"/tmp/linchenlab/alpha1actx_17_3_mtz.tmp" SCALES
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17.scales" ROGUES
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_rogues.log" NORMPLOT
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_normplot.xmgr" ANOMPLOT
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_anomplot.xmgr"
CORRELPLOT
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_correlplot.xmgr"
ROGUEPLOT &
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_rogueplot.xmgr" XMLOUT
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_aimless.xml"
################################################
==== End of input ====
******************************************************
* *
* AIMLESS *
* 0.7.4 *
* *
* Scaling & analysis of unmerged intensities *
* Phil Evans MRC LMB, Cambridge *
* *
******************************************************
---------------------------------------------------------------
Reading data from HKLIN filename: /tmp/linchenlab/alpha1actx_17_2_mtz.tmp
Reflection list generated from file: /tmp/linchenlab/alpha1actx_17_2_mtz.tmp
Title: Untitled
Space group from HKLIN file : P 21 21 21
Cell: 45.59 46.91 149.84 90.00 90.00 90.00
Resolution range in file: 74.92 2.26
Time for reading HKLIN: cpu time: 0.28 secs, elapsed time: 0.0 secs
Resolution range accepted: 74.92 2.26
Number of reflections = 15828
Number of observations = 157004
Number of parts = 324574
Number of batches = 269
Number of datasets = 1
* Dataset information *
Project: New Crystal: New Dataset: New
Unit cell: 45.59 46.91 149.84 90.00 90.00 90.00
Wavelength: 0.99993
Runs: 1
Run number: 1 consists of batches 1 - 269
Resolution range for run: 74.92 2.26
Phi range: 90.51 to 359.51 Time range: 90.51 to 359.51
Closest reciprocal axis to spindle: b* (angle 16.7 degrees)
Average unit cell: 45.59 46.91 149.84 90.00 90.00 90.00
Selection of intensity type (Isum or Ipr) will be optimised
Profile fitted value Ipr will be used for 1st scaling
Handling of partials:
MPART flags are checked
Summed partials accepted if total fraction is between 0.95 & 1.05
3005 partial sets rejected with total fraction too small
294 partial sets rejected with total fraction too large
0 partial sets rejected with gaps
Outlier rejection parameters:
In scaling:
Reflections measured 3 or more times: 6 maximum deviation from weighted mean
of all other observations
Reflections measured twice: 6 maximum deviation from weighted mean
Policy for deviant reflections measured twice: KEEP
Reflections judged implausibly large will be rejected
Maximum and minimum normalised F (ie E) for acentric reflection 10.00,
-5.00
Maximum and minimum normalised F (ie E) for centric reflection 13.94,
-6.97
In merging:
Reflections measured 3 or more times: 6 maximum deviation from weighted mean
of all other observations
Reflections measured twice: 6 maximum deviation from weighted mean
Policy for deviant reflections measured twice: KEEP
Reflections judged implausibly large will be rejected
Maximum and minimum normalised F (ie E) for acentric reflection 10.00,
-5.00
Maximum and minimum normalised F (ie E) for centric reflection 13.94,
-6.97
Parallisation of refinement:
Refinement stages will use a single processor
NB The detector type for run 1 appears to be a 3x3 tiled CCD detector
A TILE scale model has therefore been added to the general SCALES specification
This may be switched off using the command SCALES NOTILE
>>>> Layout of scale factors: <<<<
Run 1
Smooth scaling: 56 scales at intervals of 4.981 over range 90.51 to
359.51 in 54 parts
Smooth B-factors: 15 scales at intervals of 20.69 over range 90.51 to
359.51 in 13 parts
Secondary beam correction in camera frame, lmax = 4, 3
Tile correction for CCD detector, number of tiles: 3 x 3
Secondary beam parameters will be TIED to zero, ie restrained to a sphere,
with a standard deviation of 0.005, number of ties 24
Detector parameters r,w,A0 will be TIED across the tiles, with SDs 0.010,
0.010, 0.0010
radius parameter r will be tied to target 0.7000 with SD 0.0100
width parameter w will be tied to target 0.4000 with SD 0.0100
amplitude parameter A0 will be tied to zero with SD 0.0010
and tile centre positions (x0,y0) will be tied to the true centre with SD
0.010
Fourier coefficients of variation of A will be tied to zero with SD 0.002
Parameter variances (DIAGONAL) will be used for sigma(I) estimates
========= Initial scaling =========
The average fractional overlap = Noverlapped/Ntotal, where Noverlapped is the
number of observations
with equivalent observations in a different rotation range, and Ntotal is the
total number of observations
Average fractional overlap between rotation ranges for run 1
1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 0.99
1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00
1.00 1.00 1.00 1.00
Overall fractional overlap between rotation ranges 1.00, minimum 0.99
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start -7234981.881
#1 -3044193.362 4190788.519 4190788.519
#2 -3036675.395 4198306.486 7517.967
#3 -3036669.237 4198312.644 6.158
#4 -3036669.237 4198312.644 0.000
Initial scales for run 1
0.828 0.861 0.779 0.847 0.792 0.897 0.837
0.878 0.842 0.975
0.924 0.955 0.882 0.821 0.799 0.842 0.867
0.809 0.777 0.779
0.882 0.863 0.916 0.984 0.864 0.947 0.893
0.937 0.987 1.044
1.042 1.082 1.110 1.132 1.175 1.216 1.216
1.340 1.194 1.287
1.192 1.321 1.292 1.294 1.207 1.255 1.415
1.378 1.246 1.186
1.145 1.280 1.349 1.212
Time for initial scaling: cpu time: 0.06 secs, elapsed time: 0.0 secs
Sufficient rotation ranges are above the minimum threshold for fractional
overlap between rotation ranges = 0.05
========= First round scaling =========
First scaling: 3263 reflections selected from 15828 with I/sd > 4.00,
using every 3'th reflection above that limit
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start -212440.809
#1 -173810.689 38630.120 38630.120
#2 -170990.424 41450.385 2820.265
---ITERATION LIMIT OF MACROCYCLE---
Number of outliers within I+ || I- sets: 2734, between I+ & I- 0, on
|E|max 0
Time for 1st scaling: cpu time: 1.54 secs, elapsed time: 2.0 secs
========= Optimising selection of intensity estimate =========
The input HKLIN file contains two estimates of intensity,
a summation integration value Isum and a profile-fitted value Ipr
The optimisation here chooses the value which gives the smallest overall Rmeas:
either Ipr, Isum or a combination of the two based on the Iraw value, where
Iraw is the Isum value back-corrected for Lorentz and Polarisation
Mean Iraw for all data: 3219.4
Rmeas also printed for inner and outer resolution ranges
Intensity type Rmeas Inner Outer
Resolution range (A) All 74.9-8.97 2.33-2.26
Summation intensities 0.3319 0.0459 2.4302
Profile intensities 0.2661 0.0581 2.1206
Combined intensities Imid = 2575 0.2671 0.0454 2.1177
Combined intensities Imid = 3863 0.2656 0.0455 2.1195
Combined intensities Imid = 4507 0.2653 0.0455 2.1199
Combined intensities Imid = 4185 0.2654 0.0455 2.1197
Combined intensities Imid = 4346 0.2654 0.0455 2.1198
Combined intensities Imid = 4427 0.2653 0.0455 2.1198
Best value:
Combined intensities Imid = 4507 0.2653 0.0455 2.1199
Combined intensities will be used:
weighted mean of profile-fitted (Ipr) & summation (Isum) intensities
I = w * Ipr + (1-w) * Isum
w = 1/(1+(Iraw/4507.1)^3)
Time for optimisation of intensity type selection: cpu time: 0.39 secs, elapsed
time: 0.0 secs
First rough optimisation and analysis of standard deviations
============================================================
Weighting scheme for averages: variance weights
Run 1 has fulls & partials
For run 1, slopes (full, partial) of central part of normal probability plot =
1.39, 1.34
Correction applied to parameters for fulls and partials
SD correction parameters after normal probability correction
Fulls Partials
Run SdFac SdB SdAdd ISa SdFac SdB SdAdd
ISa
1 Fulls & partials 1.39 0.00 0.0200 35.9 1.34 0.00 0.0200
37.3
I+ and I- will be kept separate in SD optimisation
For SD optimisation, number of outliers within I+ || I- sets: 184, between
I+ & I- 0, on |E|max 0
10848 reflections selected for SD optimisation out of 15828 in file
Damping factor: 0.050
No restraints on SD correction parameters
Cycle 1 residual 0.54324
Cycle 2 residual 0.16294
Cycle 3 residual 0.05386
Cycle 4 residual 0.02070
Cycle 5 residual 0.01353
Cycle 6 residual 0.01274
SD correction parameters after optimisation
Fulls Partials
Run SdFac SdB SdAdd ISa SdFac SdB SdAdd
ISa
AllRuns Fulls & partials 0.96 0.00 0.1310 7.9 1.15 0.00 0.1063
8.2
Time for SD optimisation = cpu time: 1.10 secs, elapsed time: 1.0 secs
Number of outliers within I+ || I- sets: 103, between I+ & I- 0, on
|E|max 0
========= Main scaling =========
Main scaling: 6506 reflections selected from 15828 with |E^2| > 0.80
and |E^2| < 5.00
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start -117345.810
#1 -116176.071 1169.739 1169.739
#2 -115759.491 1586.319 416.580
#3 -115506.528 1839.282 252.963
#4 -115490.755 1855.055 15.773
#5 -115487.849 1857.961 2.906
#6 -115487.849 1857.961 0.000
Scale parameters:
Run 1
Primary scales and number of observations
Scales: 1.086 1.000 0.981 0.970 1.068 1.028 1.023 1.052
1.022 0.994
Sd: 0.077 0.022 0.016 0.016 0.017 0.015 0.016 0.017
0.016 0.015
Nobs: 1103 2245 3519 3607 3610 3429 3382 3378
3392 3325
Scales: 1.026 1.000 0.985 0.987 1.003 0.985 0.993 1.011
1.014 0.996
Sd: 0.018 0.018 0.017 0.016 0.016 0.016 0.015 0.015
0.015 0.015
Nobs: 3267 3239 3224 3276 3333 3396 3357 3357
3465 3648
Scales: 0.982 0.968 0.991 0.960 0.987 0.990 0.953 0.957
0.969 0.988
Sd: 0.014 0.014 0.015 0.015 0.016 0.015 0.015 0.016
0.017 0.017
Nobs: 3645 3575 3556 3675 3789 3785 3851 3834
3880 3841
Scales: 0.927 0.971 1.072 1.067 1.093 1.134 1.182 1.240
1.238 1.221
Sd: 0.016 0.017 0.019 0.018 0.018 0.019 0.021 0.021
0.021 0.021
Nobs: 3850 3841 3808 3820 3791 3783 3709 3599
3610 3579
Scales: 1.290 1.251 1.267 1.278 1.196 1.225 1.141 1.236
1.150 1.136
Sd: 0.024 0.022 0.023 0.024 0.024 0.024 0.023 0.027
0.027 0.025
Nobs: 3599 3426 3409 3333 3415 3291 3264 3128
3145 3166
Scales: 1.149 1.108 1.212 1.226 1.234 1.302
Sd: 0.024 0.024 0.028 0.028 0.035 0.123
Nobs: 3267 3359 3335 3279 2135 1067
Relative B-factors and number of observations
B-factors: 0.755 -1.725 0.000 -1.740 -2.039 -4.374 -7.453
-10.286 -14.145 -13.918
Sd: 1.211 0.359 0.306 0.362 0.302 0.295 0.321
0.368 0.389 0.394
Nobs: 4870 9577 14093 13852 14077 14667 15373
15716 15754 15313
B-factors: -15.316 -16.864 -20.739 -23.466 -23.606
Sd: 0.429 0.487 0.631 0.727 2.367
Nobs: 14659 13890 13589 8968 4593
Secondary scales
Scale set 1
Coefficient(Sd): 0.0434(41) -0.0043(40) -0.0043(44) 0.0133(33)
0.0094(34) 0.0057(43)
Coefficient(Sd): 0.0160(42) 0.0264(47) 0.0087(19) -0.0120(20)
0.0094(26) 0.0068(31)
Coefficient(Sd): -0.0242(41) -0.0121(40) 0.0058(29) 0.0127(16)
-0.0147(15) 0.0075(23)
Coefficient(Sd): -0.0080(22) -0.0311(36) 0.0307(40) -0.0008(32)
-0.0238(31) -0.0591(43)
Detector scales for 3 x 3 tiles
Tile correction for CCD detector
Scale up the corners of the tiles to allow for fall-off in the taper
Inverse scale g calculated from coordinate within the tile (xd,yd) as
g = (A/2) erfc(z) + 1 - A
where A is amplitude and z = 2(d - r - w)/w
d is the distance of the pixel (xd, yd) from the effective tile centre
(x0, y0)
r is the radius of the fall-off
w is the width (steepness) of the fall-off
r,w,A and x0,y0 are refined
A is parameterised as a constant (A0) + a 4-parameter Fourier series
Tile parameters arranged with Xdet across and Ydet down
Numbers in the corners are the number of observations contributing to the
scales
---------------------------------------------------------------------------------------------------------------
| 0 1886 || 1423 1952 ||
1781 0 |
| || ||
|
| r= 0.66(1), w= 0.39(1) || r= 0.74(1), w= 0.43(1) ||
r= 0.75(1), w= 0.43(2) |
| A=0.20(0){-0.00,0.00,-0.00,-0.00} || A=0.20(0){-0.00,-0.00,0.00,-0.00} ||
A=0.20(0){0.00,-0.00,-0.00,0.00} |
| SDs(0.00,0.00,0.00,0.00) || SDs(0.00,0.00,0.00,0.00) ||
SDs(0.00,0.00,0.00,0.00) |
| Tile centre: -0.01(1), -0.03(1) || Tile centre: 0.03(1), 0.01(1) ||
Tile centre: -0.03(1), 0.03(1) |
| || ||
|
| 6766 4445 || 2373 3140 ||
3796 2339 |
---------------------------------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------------------------
| 9294 4489 || 2094 5047 ||
4437 5491 |
| || ||
|
| r= 0.70(1), w= 0.41(1) || r= 0.69(0), w= 0.39(0) ||
r= 0.73(1), w= 0.43(1) |
| A=0.20(0){-0.00,-0.00,-0.00,-0.00} || A=0.20(0){0.00,0.00,0.00,0.00} ||
A=0.20(0){0.00,0.00,0.00,-0.00} |
| SDs(0.00,0.00,0.00,0.00) || SDs(0.00,0.00,0.00,0.00) ||
SDs(0.00,0.00,0.00,0.00) |
| Tile centre: 0.03(1), 0.04(1) || Tile centre: -0.05(1), -0.00(1) ||
Tile centre: -0.02(1), -0.01(1) |
| || ||
|
| 6570 2960 || 2088 4971 ||
5419 5878 |
---------------------------------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------------------------
| 5866 3349 || 2190 3780 ||
4761 2522 |
| || ||
|
| r= 0.73(1), w= 0.42(1) || r= 0.71(1), w= 0.41(1) ||
r= 0.71(1), w= 0.42(1) |
| A=0.20(0){-0.00,0.00,0.00,0.00} || A=0.20(0){0.00,-0.00,-0.00,-0.00} ||
A=0.20(0){0.00,0.00,-0.00,-0.00} |
| SDs(0.00,0.00,0.00,0.00) || SDs(0.00,0.00,0.00,0.00) ||
SDs(0.00,0.00,0.00,0.00) |
| Tile centre: 0.02(1), -0.02(1) || Tile centre: -0.01(1), -0.00(1) ||
Tile centre: -0.01(1), -0.00(1) |
| || ||
|
| 0 1459 || 1016 1903 ||
1358 0 |
---------------------------------------------------------------------------------------------------------------
Time for main scaling: cpu time: 10.45 secs, elapsed time: 10.0 secs
Secondary scale corrections, in goniometer frame (SECONDARY)
Calculated for polar angles of theta (colatitude from 0 at N pole, 180 at S
pole) and phi (longitude)
Printed only for angular ranges containing data
Range of secondary corrections: 0.838 - 1.222
Secondary scale number 1
Theta 0 10 20 30 40 50 60 70 80 90 100 110 120 130
140 150 160 170
Phi
0 - - - - - - 0.90 0.90 0.92 0.93 0.94 0.93 - -
- - - -
10 - - - - - - 0.90 0.92 0.95 0.97 0.97 0.96 - -
- - - -
20 - - - - - - 0.91 0.95 0.99 1.02 1.01 0.98 - -
- - - -
30 - - - - - - 0.92 0.97 1.03 1.07 1.06 1.01 - -
- - - -
40 - - - - - - 0.92 0.98 1.06 1.10 1.08 1.02 - -
- - - -
50 - - - - - - 0.92 0.98 1.06 1.11 1.09 1.02 - -
- - - -
60 - - - - - - 0.91 0.98 1.06 1.11 1.09 1.02 - -
- - - -
70 - - - - - - 0.90 0.97 1.05 1.10 1.09 1.02 - -
- - - -
80 - - - - - - 0.90 0.97 1.05 1.10 1.09 1.03 - -
- - - -
90 - - - - - - 0.91 0.98 1.06 1.12 1.11 1.04 - -
- - - -
100 - - - - - - 0.94 1.00 1.08 1.14 1.14 1.07 - -
- - - -
110 - - - - - - - 1.03 1.11 1.17 1.16 - - -
- - - -
120 - - - - - - - - - - - - - -
- - - -
130 - - - - - - - - - - - - - -
- - - -
140 - - - - - - - - - - - - - -
- - - -
150 - - - - - - - 1.08 1.12 1.14 1.12 - - -
- - - -
160 - - - - - - 1.04 1.08 1.11 1.12 1.10 1.05 - -
- - - -
170 - - - - - - 1.03 1.07 1.11 1.12 1.09 1.04 - -
- - - -
180 - - - - - - 1.02 1.07 1.12 1.13 1.10 1.04 - -
- - - -
190 - - - - - - 1.01 1.08 1.14 1.16 1.12 1.05 - -
- - - -
200 - - - - - - 0.99 1.08 1.16 1.19 1.14 1.05 - -
- - - -
210 - - - - - - 0.98 1.08 1.18 1.21 1.16 1.05 - -
- - - -
220 - - - - - - 0.97 1.08 1.19 1.22 1.16 1.04 - -
- - - -
230 - - - - - - 0.96 1.08 1.19 1.22 1.14 1.02 - -
- - - -
240 - - - - - - 0.96 1.08 1.18 1.20 1.12 1.00 - -
- - - -
250 - - - - - - 0.97 1.09 1.18 1.19 1.10 0.98 - -
- - - -
260 - - - - - - 0.99 1.10 1.19 1.19 1.09 0.97 - -
- - - -
270 - - - - - - 1.02 1.13 1.20 1.19 1.09 0.97 - -
- - - -
280 - - - - - - 1.04 1.14 1.21 1.18 1.09 0.97 - -
- - - -
290 - - - - - - 1.05 1.14 1.19 1.17 1.08 0.98 - -
- - - -
300 - - - - - - 1.05 1.11 1.15 1.13 1.06 0.98 - -
- - - -
310 - - - - - - 1.02 1.07 1.09 1.07 1.02 0.96 - -
- - - -
320 - - - - - - 0.99 1.01 1.02 1.01 0.98 0.95 - -
- - - -
330 - - - - - - 0.95 0.96 0.96 0.96 0.94 0.93 - -
- - - -
340 - - - - - - 0.92 0.92 0.92 0.92 0.92 0.92 - -
- - - -
350 - - - - - - 0.90 0.90 0.91 0.92 0.92 0.92 - -
- - - -
$TABLE: Histogram of secondary corrections:
$GRAPHS:Histogram of secondary corrections:N:2,3:
$$
N SecScale Number $$ $$
8 0.82 6532
9 0.84 14337
10 0.86 17460
11 0.88 19258
12 0.90 29529
13 0.92 19783
14 0.94 12709
15 0.96 8881
16 0.98 6411
17 1.00 4861
18 1.02 3501
19 1.04 2717
20 1.06 2153
21 1.08 2914
22 1.10 2441
23 1.12 80
$$
<B><FONT COLOR="#FF8800">
-----------------------------------------
FATAL ERROR message:
OpenFile: cannot open file TILEIMAGE.img
-----------------------------------------
</FONT></B>
$TEXT:Reference: $$ Please cite $$
P.R.Evans and G.N.Murshudov, 'How good are my data and what is the resolution?'
Acta Cryst. D69, 1204-1214 (2013).
<a href="http://journals.iucr.org/d/issues/2013/07/00/ba5190/index.html";>
<b>PDF</b></a>
$$
End of aimless job, total time: cpu time: 18.05 secs, elapsed time: 18.0 secs
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
The program run with command: /usr/bin/CCP4/ccp4-7.0/bin/aimless HKLIN
"/tmp/linchenlab/alpha1actx_17_2_mtz.tmp" HKLOUT
"/tmp/linchenlab/alpha1actx_17_3_mtz.tmp" SCALES
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17.scales" ROGUES
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_rogues.log" NORMPLOT
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_normplot.xmgr" ANOMPLOT
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_anomplot.xmgr"
CORRELPLOT
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_correlplot.xmgr"
ROGUEPLOT
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_rogueplot.xmgr" XMLOUT
"/home/linchenlab/ccp4/jiangxu/alpha1actx/alpha1actx_17_aimless.xml"
has failed with error message
OpenFile: cannot open file TILEIMAGE.img
***************************************************************************
#CCP4I TERMINATION STATUS 0 "OpenFile: cannot open file TILEIMAGE.img"
#CCP4I TERMINATION TIME 16 Jun 2021 10:33:03
#CCP4I TERMINATION OUTPUT_FILES /tmp/linchenlab/alpha1actx_17_2_mtz.tmp
alpha1actx
#CCP4I MESSAGE Task failed
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