Re: [ccp4bb] ligand binding and crystal form

2016-10-26 Thread Artem Evdokimov
Good (?) afternoon, I can't resist quoting the facetious answer, once given to me in a similar situation by the dear departed Felix Frolow: '*proteins are bastards*'. Well to be exact he used a much less socially acceptable term, and he said it in Russian - but the point is that sometimes (most of

Re: [ccp4bb] ligand binding and crystal form

2016-10-26 Thread Veronica Fiorentino
Thank you all for responses. I have added my reply below. On 26 October 2016 at 17:02, Eleanor Dodson wrote: > Are your 3 crystals isomorphous, and do they all refine well? Yes, all C2221 crystal datasets refine to ~ 19/23 % > I guess you struck lucky with DS3 - as suggested it could be a differ

Re: [ccp4bb] ligand binding and crystal form

2016-10-26 Thread Pierre Rizkallah
Fiorentino Sent: 26 October 2016 13:32 To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] ligand binding and crystal form Hello all, I just solved a NCS-tetrameric (biological assembly is just a dimer) crystal structures with ligand soak (same plate - same conditions). No density for ligand is observed in

Re: [ccp4bb] ligand binding and crystal form

2016-10-26 Thread Zbyszek Otwinowski
What is the height of non-origin Patterson function peak for your data sets? C-centered cells: 216.5 345.8 145.290.090.090.0 and 147.0 354.3 217.490.090.090.0 are very different; however, they have common subgroup F222 with similar unit cell parameters. In F

Re: [ccp4bb] ligand binding and crystal form

2016-10-26 Thread Eleanor Dodson
Are your 3 crystals isomorphous, and do they all refine well? I guess you struck lucky with DS3 - as suggested it could be a different soaking, different crystal size, etc, etc.. If isomorphous I would compare all 3 structures in COOT and look for subtle differences.. Your C222 and C2221 cells a

Re: [ccp4bb] ligand binding and crystal form

2016-10-26 Thread Tristan Croll
Are these three crystals in order of harvesting (with different soaking times)? How big is your ligand. How accessible is the binding pocket (and is there a clear difference in accessibility between chains)? T Tristan Croll Research Fellow Cambridge Institute for Medical Research University

Re: [ccp4bb] ligand binding and crystal form

2016-10-26 Thread Veronica Fiorentino
Hi Valentina, > I just solved a NCS-tetrameric (biological assembly is just a dimer) crystal > structures with ligand soak (same plate - same conditions). No density for > ligand is observed in the first map. In the 2nd, I have 1 ligand bound. In > the 3rd, I have 2 ligands bound. Is there any

Re: [ccp4bb] ligand binding and crystal form

2016-10-26 Thread Valentina Speranzini
Dear Veronica, with 1st, 2nd, 3rd map you mean the density for the same dataset after three consecutive cycles of building-refining or three different maps from three different crystals? If it's the first case, it could be fine, it may mean that at each cycle you improve the map so you see signal

[ccp4bb] ligand binding and crystal form

2016-10-26 Thread Veronica Fiorentino
Hello all, I just solved a NCS-tetrameric (biological assembly is just a dimer) crystal structures with ligand soak (same plate - same conditions). No density for ligand is observed in the first map. In the 2nd, I have 1 ligand bound. In the 3rd, I have 2 ligands bound. Is there any reason for this