Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-11 Thread El Arnaout, Toufic
Jun 2013 16:36:15 +0100 > From: theresah...@live.com > Subject: [ccp4bb] Off-topic: NMR and crystallography > To: CCP4BB@JISCMAIL.AC.UK > > Dear all > > A question for the cross-trained members of this forum - for small sized proteins, is NMR better than crystallography in te

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-10 Thread Valerie Pye
Hi Theresa, I think you have to be very careful with NMR of homo-oligomers, even if they’re small proteins: the NMR model/structure (backbone only) of a small integral membrane kinase was a huge effort - http://www.ncbi.nlm.nih.gov/pubmed/19556511 but is very different from the recently published

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread Boaz Shaanan
>Many NMR structures are more modelled than experimentally determined, >the number of independent experimental >data can be quite small. But the good news is that force fields and >modelling software are improving. >George The quality of NMR structures/models depend heavily on the number of exp

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread George Sheldrick
The title of my PhD thesis was "NMR of inorganic hydrides" but I soon realized that I was out of my depth with the theory so switched to something easier to understand (gas phase electron diffraction). However this involved taking the (somewhat dangerous) samples by train to Durward Cruickshank

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread C. Guttman
Hi Theresa, Per your question about determination of membrane proteins - solution NMR is quite capable of delivering structures of proteins in the presence of detergents, such as the KcsA channel (see http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2242490/). You should note, though, that many memb

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread Martín Martínez Ripoll
Mensaje original- De: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] En nombre de Ethan Merritt Enviado el: domingo, 09 de junio de 2013 20:13 Para: CCP4BB@JISCMAIL.AC.UK Asunto: Re: [ccp4bb] Off-topic: NMR and crystallography On Sunday, 09 June 2013, Theresa Hsu wrote: > Dear all &g

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread Ethan Merritt
On Sunday, 09 June 2013, Theresa Hsu wrote: > Dear all > > A question for the cross-trained members of this forum - for small sized > proteins, is NMR better than crystallography in terms of data collection > (having crystals in the first place) and data processing? How about membrane > protein

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread Anastassis Perrakis
I would agree with Mark. It would be also good to state that neither of us is cross-trained, but are one-trick dogs as far as NMR vs X-rays goes. Still, I think that if you get any protein in good amounts, try to crystallize it (there are even good facilities for that these days, and funding t

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread Kornelius Zeth
Dear Theresa, it depends what you consider as small. 50 residues are easy to do with NMR but at 200 it will take some time (maybe 1-2 years to complete an assignment and structure calculations). There are several difficulties in NMR e.g. to do the correct alignment of monomers in oligomeric complex

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread Boaz Shaanan
@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Off-topic: NMR and crystallography Well, if you do NMR you avoid the possible bottlenecks of having to obtain well-diffracting crystals, and having to phase the protein (i.e. obtain SeMet protein crystals or suitable heavy atom derivatives; or a suitable MR model

Re: [ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread Mark van Raaij
Well, if you do NMR you avoid the possible bottlenecks of having to obtain well-diffracting crystals, and having to phase the protein (i.e. obtain SeMet protein crystals or suitable heavy atom derivatives; or a suitable MR model). But instead, you'll need to prepare labelled protein (15N and/or 1

[ccp4bb] Off-topic: NMR and crystallography

2013-06-09 Thread Theresa Hsu
Dear all A question for the cross-trained members of this forum - for small sized proteins, is NMR better than crystallography in terms of data collection (having crystals in the first place) and data processing? How about membrane proteins? I would appreciate replies to the board, instead of