Dear ccp4 folks,
I am refining a structure in several crystal forms, with several
molecules in the asymmetric unit. The structure is rather flexible, so
I am using TLS refinement, having first submitted the coordinates to
the TLSMD server (http://skuld.bmsc.washington.edu/~tlsmd/).
The TLS refinement worked OK with REFMAC 5.2.0019 (CCP4 6.0.2) for 3
molecules in the asu, but not for crystal forms with 6 molecules/asu
(it just got hung).
For the latter crystal forms I have switched to CCP4 6.1.0 with REFMAC
5.5.0066, where it worked fine for two crystals - and now plays up for
the third crystal!
It is not exactly crashing, so I don't know what is going on. This is
the last part of the logfile:
"Problem
xyz 1230 5.6147661 -5.1691742 2.8234024
-1.55429840E-02 9.35771316E-02 0.17803398 0.23723726
-0.13626081 5.39243035E-02 -0.14011805 -1.55429840E-02
0.11864197 0.40574944 0.71992165 0.57164854
-0.39361250
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
Writing final coordinates (XYZOUT) to /Users/anita/work/Integ/
SOLEIL_09_08/3MSe_NTLS9_8_6_refmac1.pdb
***************************************************************************
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
Writing final phases (HKLOUT) to /Users/anita/work/Integ/
SOLEIL_09_08/3M_Se_TLS_refmac1.mtz
***************************************************************************
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
Writing final TLS (TLSOUT) to /Users/anita/work/Integ/
SOLEIL_09_08/3MSe_NTLS9_8_6_refmac1.tls
***************************************************************************
"
Unfortunately, there are NO files written out! There is no real error
message either, the CCP4i interface says the job has finished normally.
I have already tried to vary the number of TLS fragments, with no
better result. The older Refmac just gets hung....
Any help will be appreciated!
Thanks,
Anita
Anita Lewit-Bentley
Unité d'Immunologie Structurale
CNRS URA 2185
Département de Biologie Structurale & Chimie
Institut Pasteur
25 rue du Dr. Roux
75724 Paris cedex 15
FRANCE
Tel: 33- (0)1 45 68 88 95
FAX: 33-(0)1 40 61 30 74
email: ale...@pasteur.fr
