Dear all,
I am running SCALA using ccp4i. The generated command file is:
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
*******************************************************************
/tmp/james/NONISO_insulin_from_liz_6_2_com.tmp
*******************************************************************
title Scale merged insulin_from_liz _ Datasets in1, in2, in3, in4, in5
run 1 -
INCLUDE batch 1 to 100
run 2 -
INCLUDE batch 201 to 380
run 3 -
INCLUDE batch 401 to 522
run 4 -
INCLUDE batch 601 to 651
run 5 -
INCLUDE batch 701 to 720
RUN 2 reference
name run 1 project New crystal New dataset New
name run 2 project New crystal New dataset New
name run 3 project New crystal New dataset New
name run 4 project New crystal New dataset New
name run 5 project New crystal New dataset New
exclude EMAX -
10.0
partials -
check -
test 0.95 1.05 -
nogap
intensities INTEGRATED -
PARTIALS
final PARTIALS
scales -
rotation SPACING 5 -
secondary 6 -
bfactor ON -
BROTATION SPACING 20
UNFIX V
FIX A0
UNFIX A1
initial MEAN
tie surface 0.001
tie bfactor 0.3
cycles 10 converge 0.3 reject 2
output AVERAGE
print brief nooverlap
RSIZE 80
## This script run with the command ##########
# /home/james/build/ccp4-6.1.0/bin/scala HKLIN
"/home/james/gwyndaf/non-isomorphism/data_created/insulin_from_liz/exp_01/in1_in2_in3_in4_in5_MS_1_001.mtz"
HKLOUT "/tmp/james/NONISO_insulin_from_liz_6_1_mtz.tmp" SCALES
"/home/james/gwyndaf/non-isomorphism/data_created/insulin_from_liz/NONISO_insulin_from_liz_6.scala"
ROGUES
"/home/james/gwyndaf/non-isomorphism/data_created/insulin_from_liz/NONISO_insulin_from_liz_6_rogues.log"
NORMPLOT
"/home/james/gwyndaf/non-isomorphism/data_created/insulin_from_liz/NONISO_insulin_from_liz_6_normplot.xmgr"
ANOMPLOT
"/home/james/gwyndaf/non-isomorphism/data_created/insulin_from_liz/NONISO_insulin_from_liz_6_anomplot.xmgr"
PLOT
"/home/james/gwyndaf/non-isomorphism/data_created/insulin_from_liz/NONISO_insulin_from_liz_6_surface_plot.plt"
CORRELPLOT
"/home/james/gwyndaf/non-isomorphism/data_created/insulin_from_liz/NONISO_insulin_from_liz_6_correlplot.xmgr"
ROGUEPLOT
"/home/james/gwyndaf/non-isomorphism/data_created/insulin_from_liz/NONISO_insulin_from_liz_6_rogueplot.xmgr"
################################################
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Unfortunately SCALA stops immediately with the following error message:
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
** Unrecognized keyword **
**** RUN command must come before SCALES definition ****
** Missing or illegal value **
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Any idea on what's wrong? I have to say, I had run this before with similar
data (up to 4 runs), and had never this problem.
Thank you!
J
Dr James Foadi PhD
Membrane Protein Laboratory
Diamond Light Source Ltd.
Diamond House
Harwell Science and Innovation Campus
Didcot
Oxfordshire
OX11 0DE
United Kingdom
office email: james.fo...@diamond.ac.uk
alternative email: j.fo...@imperial.ac.uk
web page:
