Re: [ccp4bb] force display of sheet in PYMOL

2009-10-01 Thread James Stroud
On Oct 1, 2009, at 7:51 PM, Charlie Bond wrote: A note of caution: if a program doesn't show something as a beta strand that must mean that that part of the molecule doesn't have the attributes for strand. Rather than cosmetically fix it by changing it in pymol, it might be a good idea to lo

Re: [ccp4bb] force display of sheet in PYMOL

2009-10-01 Thread Charlie Bond
Dear Raja, A note of caution: if a program doesn't show something as a beta strand that must mean that that part of the molecule doesn't have the attributes for strand. Rather than cosmetically fix it by changing it in pymol, it might be a good idea to look closely at the structure/density an

Re: [ccp4bb] force display of sheet in PYMOL

2009-10-01 Thread Mark A. White
Raja Here is a snippet from one of my PML scripts. # beta sheets: alter A/447-451/, ss='S' ; rebuild alter A/447:451/ and "MyModel", ss='S' rebuild Hope this helps, Mark On Thu, 2009-10-01 at 16:11 -0500, Raja Dey wrote: > > Dear Friends, > Sorry for the off topic question

Re: [ccp4bb] force display of sheet in PYMOL

2009-10-01 Thread Nathaniel Echols
On Thu, Oct 1, 2009 at 2:11 PM, Raja Dey wrote: > Dear Friends, > Sorry for the off topic question. How I can force PYMOL > to display a portion of the molecule as beta sheet? PYMOL is displaying this > part as a loop by default, but I like to see this as beta sheet. Is there >

[ccp4bb] force display of sheet in PYMOL

2009-10-01 Thread Raja Dey
Dear Friends, Sorry for the off topic question. How I can force PYMOL to display a portion of the molecule as beta sheet? PYMOL is displaying this part as a loop by default, but I like to see this as beta sheet. Is there any way? Thanking you in advance... Raja Yahoo!

[ccp4bb] Saint into Scala

2009-10-01 Thread Sylvia Fanucchi
Does anyone know how to convert data in Saint format into a format that is recognized by Scala? Best regards Sylvia Fanucchi Ph.D Protein Structure-Function Research Unit East Campus, Gate House Room 416 School of Molecular and Cell Biology University of the Witwatersrand Johannesburg 205

[ccp4bb] BEAMTIME @ SLS X06DA

2009-10-01 Thread Meitian Wang
MACROMOLECULAR CRYSTALLOGRAPHY BEAMLINE X06DA AT SLS Deadline: Thursday, October 15, 2009 Periods: January 1, 2010 - April 30, 2010 ( Normal / Test proposals) January 1, 2010 - December 31, 2011 ( Long-term proposals) Beamline features: (http://sls.web.psi.ch/view.php/beamlines/px3/index.ht

Re: [ccp4bb] ACORN2 in ccp4

2009-10-01 Thread George M. Sheldrick
Whilst Eleanor is reformatting ACORN2 you might like to try the new beta-test autotracing version of SHELXE which is also very good at expanding from a small but accurate fragment given relatively high resolution data, with or without experimental phase information. At the moment you have to sen

[ccp4bb] Postdoctoral Fellow for the Structural Biology group at ESRF

2009-10-01 Thread Daniele de Sanctis
Dear all, Another job advertisement :-) We have an opening at the ESRF Macromolecular crystallography group ( http://www.esrf.fr/UsersAndScience/Experiments/MX) for a Post-Doc to study proteins sensitive to X-ray damage or Reactive Oxygen Species using X-ray crystallography and complementary spec

[ccp4bb] Postdoctoral Fellow for the Structural Biology group at ESRF

2009-10-01 Thread Daniele de Sanctis
Dear all, Another job advertisement :-) We have an opening at the ESRF Macromolecular crystallography group ( http://www.esrf.fr/UsersAndScience/Experiments/MX) for a Post-Doc to study proteins sensitive to X-ray damage or Reactive Oxygen Species using X-ray crystallography and complementary spec

Re: [ccp4bb] MOLREP

2009-10-01 Thread Eleanor Dodson
Then I suspect the sequence is overriding the model. My preferred approach. Get a sequence alignment from somewhere and use CHAINSAW to edit the model you want to use. That is documented! And it will edit both monomers in turn I believe.. Then you will have a dimer with the appropriate seque

Re: [ccp4bb] ACORN2 in ccp4

2009-10-01 Thread Eleanor Dodson
Mea culpa I am (slowly) getting it from Michael Woolfson form to a CCP4 compatible version. If you like I can send you the old version but you will have to reformat mtz etc. Thank you for the reminder -0 I wll move the job to a higher personal priority! Eleanor Dodson José Manuel Otero C

Re: [ccp4bb] MOLREP

2009-10-01 Thread Eleanor Dodson
How can that be! Are you also providing a sequence? Eleanor Tommi Kajander wrote: Hi, I have been using a dimer as a search model in MOLREP (there will be several in AU), for some reason the program tends to break the dimer into monomers wihtout asking me.. how is this determined in the prog

Re: [ccp4bb] How to fix sidechain rotamers for Refmac?

2009-10-01 Thread Eleanor Dodson
It is hard to believe that REFMAC is being driven by rotamer conformations - REFMAC weighting scheme gives a low priority to fitting a preferred rotamer - quite rightly since the SD on rotamer angles is high. The ideal is only "ideal" for a residue in a near vacuum - the interactions with othe