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[ccp4bb]: refmac5 problem
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Dear all,
I am trying to refine my structure with refmac5 but I encountered some
problems, apparently arose after I have included an acetate ion. Here
are the part of the log file that moans:
#######################################################################
NUMBER OF MONOMERS IN THE LIBRARY : 2407
with complete description : 336
NUMBER OF MODIFICATIONS : 37
NUMBfmt: read unexpected character
apparent state: unit -1 named
last format:
(6X,I5,A1,A4,A1,A3,A7,3X,3F8.3,2F6.2,10X,A4)
(10X,A40,A9,3X,A4)
(10X,A68)
(10X,A68)
(10X,I4)
(7X,I3,1X,A36)
(7X,A3,10X,I5,5X,A40)
(12X,A3,4X,A40)
(6X,3F9.3,3F7.2,1X,A11)
(5X,A1,4X,3F10.6,5X,F10.5)
(5X,A1,1X,I3,3F10.6,5X,F10.5,4X,I1)
(15X,A1,1X,A5,7X,A1,1X,A5,23X,A6,1X,A6)
(12X,A5,A3,1X,A1,A5,3X,A10,2X,A5,A3,1X,A1,A5,2X,A6,1X,A6,A8)
(12X,A3,1X,A1,1X,A5,1X,A8,40X,A8)
(15X,A1,1X,A5,7X,A1,1X,A5)
(6X,11I5)
Unit -1 is a (null) formatted internal file
ER OF LINKS : 62
I am reading libraries. Please wait.
- energy parameters
- monomer"s description (links & mod )
FORMATTED OLD file opened on unit 45
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical name: ATOMSF, Filename:
/nfs/ind1/people/public/xtal/ccp4-4.1/ccp4/lib/data/atomsf.lib
<!--SUMMARY_END--></FONT></B>
FORMATTED OLD file opened on unit 8
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical name: SYMOP, Filename:
/nfs/ind1/people/public/xtal/ccp4-4.1/ccp4/lib/data/symop.lib
<!--SUMMARY_END--></FONT></B>
*** Execution Terminated (115) ***
#######################################################################
THese are my lines for the acetate ion:
ATOM 1 C ACT T 1 19.045 2.900 0.682 1.00 20.00
ATOM 2 O ACT T 1 19.245 3.029 -0.601 1.00 20.00
ATOM 3 OXT ACT T 1 18.786 3.826 1.525 1.00 20.00
ATOM 4 CH3 ACT T 1 19.082 1.456 1.153 1.00 20.00
#######################################################################
Can someone enlighten me please?
--
===================================================================
Yu Wai CHEN, Ph.D. .................. email:ywc@mrc-lmb.cam.ac.uk
Centre for Protein Engineering, tel:+44-(0)1223-402148
MRC Centre, Hills Rd, Cambridge CB2 2QH, UK fax:+44-(0)1223-402140
WWW homepage: http://www.mrc-cpe.cam.ac.uk/~ywc