[ccp4bb] DM NCS averaging

2007-10-18 Thread Bernhard Rupp
Thanks to Pete and Juergen - seems that the GUI sticks the offending domain 1 - domain 2 - line in the script. Both the linux and windows versions did that. Is this a GUI error or is user error? Thx, br - Dear All, trying to run DM in NCS averaging mode from

Re: [ccp4bb] Modelling loop conformations

2007-10-18 Thread Trevor Huyton
You could try Rapper/Rampage http://mordred.bioc.cam.ac.uk/~rapper/ Trevor -- Dr Trevor Huyton Research Fellow Monash University Department of Biochemistry and Molecular Biology School of Biomedical Sciences, Faculty of Medicine Clayton, VIC 3800 AUSTRALIA office +61 (0) 3 99058022 mobile +61 0

[ccp4bb] DM NCS averaging

2007-10-18 Thread Bernhard Rupp
Dear All, trying to run DM in NCS averaging mode from GUI. Problem is error message: dm: (RCARDS) AVER: enter indentity matrix first There are 2 domains (monomers) related by NCS The same message appears irrespective of whether a) I do enter 0,0,0, 0,0,0 for the first domain and then the secon

Re: [ccp4bb] Flexible proline?

2007-10-18 Thread Savvas Savvides
Hi Tiancen, provided that you know for sure that your Gly->Pro mutation has been incorporated (see Artem's comment) I would spend some more time modeling your Pro. Here are some things to consider: (1) If the view of the model you provided has not fooled me, I believe that the main-chain

Re: [ccp4bb] Modelling loop conformations

2007-10-18 Thread Anastassis Perrakis
In ARP/wARP 7.0 there is a loop building program that will build only Rama-sensible conformations. Its mostly structure driven and not density driven, but: I never dared to try it at 4.5 A though. A. On 18 Oct 2007, at 20:55, seglynn wrote: Dear CCP4ers, I am attempting to build a short lo

Re: [ccp4bb] Modelling loop conformations

2007-10-18 Thread Das, Debanu
Hi, How big is the gap? Did you try lego_ca, lego_auto_mc or lego_loop in O. They will generate fragments for you to try from its database with good geometries. You can then select the one which you think fits best in the map. You can also try Xpleo: http://smb.slac.stanford.edu/~vdbedem/

[ccp4bb] Modelling loop conformations

2007-10-18 Thread seglynn
Dear CCP4ers, I am attempting to build a short loop section into a low resolution map (4.5A). The electron density is clearly present but the low resolution is making it difficult to fit anything with sensible Ramachandran angles. Does anyone know of a program that will generate a series of potent

[ccp4bb] def.site file for HKL2000

2007-10-18 Thread Rene Jorgensen
Dear All, Does anybody have (or know how to get) a def.site file for HKL2000 that works with the .sfrm images from Bruker's Proteum Pt135 CCD detector? Thanks in advance, Rene

[ccp4bb] Beamline scientist position at Diamond Light Source

2007-10-18 Thread Sorensen, TL (Thomas)
Beamline Scientist Position MX group at Diamond Light Source, UK This position will be based on a state-of-the art macromolecular crystallography beamline currently being commissioned. The beamlines use in-vacuum undulators to generate X-rays in the range of 5-25 keV. Kirkpatrick-Baez mirror