<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="font-family: Times; ">Hi all<div><br></div><div>I'm doing some bulk analysis of some datasets with AutoSharp and it seems to freeze when 'Processing der 2 (reference der 1)'.. This is as opposed to processing der 2 with reference to nat. </div><div><br></div><div>Here's the logfile for the first scaling run (no exclusion)</div><div><br></div><div>Thanks!</div><div><br></div><div>FR.</div><div><br></div><div><br></div><div><br></div><div><font class="Apple-style-span" face="monospace"><span class="Apple-style-span" style="white-space: pre-wrap; "><font class="Apple-style-span" face="Helvetica"><span class="Apple-style-span" style="white-space: normal; "><br></span></font></span></font></div><div><span class="Apple-style-span" style="font-family: Times; "><pre style="word-wrap: break-word; white-space: pre-wrap; ">SCALEIT
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### CCP4 6.1: SCALEIT version 6.1 : 17/09/08##
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User: reyesf Run date: 17/11/2009 Run time: 11:23:32
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.
Contents
--------
Command Input
Input MTZ File
Output File
Application of scales and analysis
-------------------------------------------------------
Command Input
-------------
TITLE
ANALYSE
CONVERGE
LABIN
EXCLUDE
GRAPH
RESOLUTION
WEIGHT
NOWT
REFINE
SCALE
SCATTER
SYMMETRY
END
Data line--- TITL autoSHARP(SCALEIT) project MIR
Data line--- REFI ANISO
Data line--- CONV NCYC 10 ABS 0.001 TOLR 0.00000001
Maximum number of cycles 10
Absolute convergence limit 0.0010
Tolerance 0.00000
Data line--- SCAT
Do Scatter plots of scales
Data line--- EXCL FP SIG 0.0
Sigma cutoff, for FP < 0.0 * F excluded
Data line--- EXCL FPH1 SIG 0.0
Sigma cutoff, for FPH1 < 0.0 * F excluded
Data line--- NOWT
Calculate scales WITHOUT any sigma weighting.
Data line--- LABI FP=FMIDder1 SIGFP=SMIDder1 FPH1=FMIDder2 SIGFPH1=SMIDder2 DPH1=DANOder2 SIGDPH1=SANOder2
FP=
FP= FMIDder1
FP= FMIDder1 FPH= FMIDder2 SMIDder2
Data line--- END
Input MTZ File
--------------
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: 11-MIR-unique.data.mtz
* Title:
From Truncate on the 17/11/09
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 5
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 unknown
unknown
unknown171109:11:15:28
97.1340 243.2420 87.4490 90.0000 90.0000 90.0000
1.54180
2 unknown
unknownrenamed
unknown171109:11:15:39
96.9150 244.5750 87.8010 90.0000 90.0000 90.0000
1.54180
3 unknown
unknownrenamedrenamed
unknown171109:11:15:52
96.2650 242.4190 87.3800 90.0000 90.0000 90.0000
1.10490
4 unknown
unknownrenamedrenamedrenamed
unknown171109:11:16:05
95.9020 242.7180 88.1890 90.0000 90.0000 90.0000
1.10490
5 unknown
unknownrenamedrenamedrenamedrenamed
unknown171109:11:16:19
96.3210 244.1830 88.0140 90.0000 90.0000 90.0000
1.54180
* Number of Columns = 26
* Number of Reflections = 7516
* Missing value set to NaN in input mtz file
* Column Labels :
H K L FMIDnat SMIDnat FreeR_flag FMIDder1 SMIDder1 DANOder1 SANOder1 ISYMder1 FMIDder2 SMIDder2 DANOder2 SANOder2 ISYMder2 FMIDder3 SMIDder3 DANOder3 SANOder3 ISYMder3 FMIDder4 SMIDder4 DANOder4 SANOder4 ISYMder4
* Column Types :
H H H F Q I F Q D Q Y F Q D Q Y F Q D Q Y F Q D Q Y
* Associated datasets :
0 0 0 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
97.1340 243.2420 87.4490 90.0000 90.0000 90.0000
* Resolution Range :
0.00007 0.05595 ( 122.287 - 4.228 A )
* Sort Order :
1 2 3 0 0
* Space group = 'C 2 2 2' (number 21)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/reyesf/sharp/database/syminfo.lib
****** CENTRIC ZONES ******
CENTRIC Zone 1
Reflections of type 0kl
CENTRIC Zone 2
Reflections of type h0l
CENTRIC Zone 3
Reflections of type hk0
Output File
-----------
SPACE GROUP NUMBER 21
SPACE GROUP NAME C 2 2 2
POINT GROUP NAME PG222
NUMBER OF SYMMETRY OPERATORS 8
NUMBER OF PRIMITIVE SYMMETRY OPERATORS 4
ANISOTROPIC DERIVATIVE TO NATIVE SCALING
========================================
Position of Native F 7
Position of Derivative F 12
Number of Cycles 10
Convergence Limit 0.001000
Derivative has Anomalous Difference to be Scaled
Derivative: FP= FMIDder1 FPH= FMIDder2 SMIDder2 DANOder2 SANOder2
Initial derivative scale factor (for F) = 0.8094 from 3867 reflections
The anisotropic scale is applied to the derivative F as
(derivative scale)* exp( - (B11*H**2 + B22*K**2 + B33*L**2 + 2*(B12*H*K + B13*H*L + B23*K*L) ) )
CORRELATION MATRIX ELEMENTS > 0.7
CORRELATION MATRIX ELEMENTS > 0.7
1 2 -1.0000 1 3 -0.9353 2 3 0.9353 1 4 -0.9815 2 4 0.9815 3 4 0.9092
CORRELATION MATRIX ELEMENTS > 0.7
1 2 -1.0000 1 3 -0.9688 2 3 0.9688 1 4 -0.9880 2 4 0.9880 3 4 0.9523
CORRELATION MATRIX ELEMENTS > 0.7
1 2 -1.0000 1 3 -0.9904 2 3 0.9904 1 4 -0.9925 2 4 0.9925 3 4 0.9808
CORRELATION MATRIX ELEMENTS > 0.7</pre><pre style="word-wrap: break-word; white-space: pre-wrap; "><br></pre></span></div></span><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>---------------------------------------------<br>Francis Reyes M.Sc.<br>215 UCB<br>University of Colorado at Boulder<br><br>gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D<br><br>8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D</div></div></span> </div><br></body></html>