Re: [ccp4bb] How can I use a reference model in Phenix refinement?

2017-01-03 Thread Pavel Afonine
Hi Peng, first off, there is Phenix mailing list for Phenix-related questions. phenix.real_space_refine is Phenix program, not CCP4 so any issues related to it are best addressed at appropriate mailing list (Phenix mailing list, that is). To answer your you question: please send me all inputs (1.

[ccp4bb] How can I use a reference model in Phenix refinement?

2017-01-03 Thread Peng
Dear all, I met a problem when I tried to refine a EM structure using a reference model in Phenix. I used the command phenix.real_space_refine 1.pdb 2.mrc reference.eff resolution=3.2 , but it did not work. My reference.eff is following: refinement { reference_model { enabled

[ccp4bb] MoRDa update

2017-01-03 Thread Alexey Vagin
Dear All Morda at ccp4online has been updated to include 480 new entries. The update is also available for existing local Morda installations and can be installed from command line: change to installation directory (by default MoRDa_DB) and type ./update_morda. Both update and installation in

[ccp4bb] OT: HarkerBIO is hiring

2017-01-03 Thread Artem Evdokimov
Dear Friends: Happy New Year to all. May the many blessings of the Holiday Pig fall upon you. Sorry (not really) for the OT posting! Artem www.harkerbio.com (brimming with the Holiday Pig spirit) We are hiring for two *Research Scientist - Structural Biology *positions. Desired qualifications

[ccp4bb] Postdoctoral Fellow position available HJF, MHRP, WRAIR

2017-01-03 Thread Gordon Joyce
Dear All, A postdoc position is available in a newly formed Structural Biology Section, part of the US Military HIV Research Program, WRAIR in Silver Spring, Maryland, USA.  The position involves the application of structural biology to understanding viral glycoproteins and the immune response f

[ccp4bb] Postbaccalaureate position in membrane protein structure and function at the NIH

2017-01-03 Thread Anirban Banerjee
Dear all, I am looking for a postbac for a membrane protein structure-function project in my lab at the NIH. The NIH Postbac IRTA program provides recent college graduates who are planning to apply to graduate or professional (medical/dental/pharmacy) school an opportunity to spend one or two year

Re: [ccp4bb] SHELXE update

2017-01-03 Thread George Sheldrick
It seems that I uploaded the wrong 64bit Linux version of shelxe on Dec, 3rd. I have now replaced it with the correct version 2016-3. The versions on shelx.uni-goettingen.de for other operating systems should already be correct. Apologies, George On 01/03/2017 03:28 PM, Tim Gruene wrote: Dear

Re: [ccp4bb] AW: [ccp4bb] error in phenix refinement

2017-01-03 Thread Vikram Dalal
I am very thankful to all. >

Re: [ccp4bb] SHELXE update

2017-01-03 Thread Charles Ballard
Dear All Yes, we are bundling the next update. We were missing the 64-bit linux build until the 1st, but now putting it together. Best regards Charles On 3 Jan 2017, at 13:26, Filip Leonarski wrote: > Dear All, > > SHELXE provided with current version of CCP4 stopped working on Jan 1st

[ccp4bb] AW: [ccp4bb] error in phenix refinement

2017-01-03 Thread Herman . Schreuder
I guess that if one adds an EDO or GOL to a water position, and does not delete the water, Coots wonderful real space refinement might place some atoms right on top of each other. My advice would be to first delete the water, before adding something else to the blob. Best, Herman -Ursprüng

Re: [ccp4bb] error in phenix refinement

2017-01-03 Thread Pavel Afonine
Your PDB file contains atoms that are less than 0.001 A apart. This doesn't look like a good model. Please consider fixing it first. Pavel P.S.: There is Phenix mailing list for Phenix related questions. On Tue, Jan 3, 2017 at 6:10 AM, Vikram Dalal wrote: > Hi all, > > > I have added the water

Re: [ccp4bb] error in phenix refinement

2017-01-03 Thread Paul Emsley
On 03/01/2017 14:10, Vikram Dalal wrote: Hi all, I have added the water, EDO and GOL in coot in a protein structure. I got this error message (Fig 1) after running the phenix refinement. Hello Vikram, A flicker of confusion crosses my brow as I contemplate the on-going thought process tha

Re: [ccp4bb] SHELXE update

2017-01-03 Thread Tim Gruene
Dear Filip, in case you don't want to wait, the new version of shelxe is already available at the old shelx download site, http://shelx.uni-ac.gwdg.de/SHELX. As you point this out I noticed that the shelx license file that comes with CCP4 still lists the old shelx site, rather its new one, htt

[ccp4bb] SHELXE update

2017-01-03 Thread Filip Leonarski
Dear All, SHELXE provided with current version of CCP4 stopped working on Jan 1st. One can fix it by downloading new beta-version from SHELX webpage. Is it possible to include new SHELXE version in the next CCP4 update? Thank you, Filip Leonarski