Re: [ccp4bb] Residues are missing in cartoon mode when dealing with virus capsid-like proteins in Pymol

2016-11-11 Thread Thomas Holder
Hi Didi, Does the PDB file have unique chain identifiers, or is this a concatenation of multiple chains which us the same identifier? If that's the case, try this: PyMOL> set retain_order See also: https://pymolwiki.org/index.php/retain_order Hope that helps. Cheers, Thomas On 11 Nov 2016,

[ccp4bb] Residues are missing in cartoon mode when dealing with virus capsid-like proteins in Pymol

2016-11-11 Thread Didi He
Hi all, I want to use PyMOL to draw an image of a big protein complex with a virus capsid-like protein shell and an enclosed enzyme. But it only works in line mode. If I show it in cartoon mode, most residues went missing. Did anyone come across the same problem and could you give me some sugge

Re: [ccp4bb] Nitrate versus Carbonate

2016-11-11 Thread Roger Rowlett
Once again, chemical intuition may help. At neutral pH values, sulfate is going to be present at SO4(2-), whereas phosphate will be present as H2PO4(-) or HPO4(2-). The hydrogen bond network supporting binding may be able to offer clues. Sulfate is not likely to have any H-bond acceptors in its

Re: [ccp4bb] Nitrate versus Carbonate

2016-11-11 Thread David Briggs
Assuming it wasn't clear from purification/crystallisation reagents... Maybe try a high multiplicity anomalous dataset collected in house / at long wavelength? P has ~ 75% the f" of S at CuKa. If you can figure out roughly what anomalous peak height an S atom gives from a Cys or a Met with simil

Re: [ccp4bb] Nitrate versus Carbonate

2016-11-11 Thread Gulcin Gulten
Similarly, how do you differentiate a phosphate ion than sulfate just based on electron density if data is not at atomic resolution? Thanks! On Fri, Nov 11, 2016 at 3:52 AM, Harry Powell wrote: > Hi all > > Sticking to the first question, if you don't restrict yourself to _X-ray_ > crystallogr

Re: [ccp4bb] Fixing ligand B factors or refining group B shift?

2016-11-11 Thread Pavel Afonine
Hi Ian, I'm aware that this can be done with Buster (and probably also > phenix.refine): I'm asking specifically about Refmac. > since you mentioned phenix.refine:I confirm it is possible to freeze any refinable parameters (coordinates, occupancy, xyz and iso/anisotropic B factors for any selecte

Re: [ccp4bb] Post doctoral position in small molecule crystallography

2016-11-11 Thread Claudia Alen Amaro
Good morning all Just to follow up on the list, at Instruct we publish opening for structural biologists around the world. https://www.structuralbiology.eu/update/jobs/ Best wishes Claudia Dr Claudia Alen Amaro Scientific Project Manager Instruct: An Integrated Structural Biology Infrastruct

Re: [ccp4bb] Nitrate versus Carbonate

2016-11-11 Thread Harry Powell
Hi all Sticking to the first question, if you don't restrict yourself to _X-ray_ crystallography but use your local neutron source instead, it should be straightforward (subject to all the normal caveats). On 10 Nov 2016, at 23:02, Tim Gruene wrote: > Dear JPK, > > to answer your first questi

Re: [ccp4bb] Post doctoral position in small molecule crystallography

2016-11-11 Thread Harry Powell
Hi I'd ask on a small molecule forum (e.g. in UK try XRAY Forum - http://www.xrayforum.co.uk/ ) or check some of the (inter)national associations' websites, e.g. IUCr - http://www.iucr.org/people/employment ECA - http://ecanews.org/mwp/jobs-and-positions/ BCA