[ccp4bb] refmac message: wrong tree structure... for maltopentaose

2007-01-26 Thread fang sheng
Hi, I am having a problem refining a maltopentaose molecule bound in protein with Refmac5. Although that G5 model perfectly fits in the density, the program keeps failing on it and the message is " wrong tree structure. IERR=1". If you happen to see that message before and know how to deal

[ccp4bb] unstable performance of refmac. any suggestions?

2007-05-21 Thread fang sheng
Dear all, I got some strange problems with the refmac. The whole ccp4 package was newly downloaded to my laptop( window, off-line installation),including ccp4mg and coot. First, refmac randomly fails to complete task( as shown as below). "randomly" means it failed one time, but will run thro

[ccp4bb] calculate B-factor of individual parts

2007-07-16 Thread fang sheng
Dear all, The refmac output lists B-factor of each individual atom. But how can I get the B-factor of each set of group, say, protein, ligand A, B, and all 300 waters? suzi _ http://liveearth.msn.com