Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-16 Thread Edward A. Berry
Sean Seaver wrote: Better yet, RbBr? and pH MES, MOPS, and HEPES with RbOH? I haven't checked the price. Including shipping in the US RbBr: 50 g 99% pure is ~$150. RbOH: 25g 99+% pure in 50 % water runs about ~$120. It would be interesting to see how the substitution would influence the crys

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-16 Thread Sean Seaver
>Better yet, RbBr? and pH MES, MOPS, and HEPES with RbOH? >I haven't checked the price. Including shipping in the US RbBr: 50 g 99% pure is ~$150. RbOH: 25g 99+% pure in 50 % water runs about ~$120. It would be interesting to see how the substitution would influence the crystallization or cryst

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-16 Thread George M. Sheldrick
> >>> You might also want to try: > >>> > >>> http://www.ncbi.nlm.nih.gov/pubmed?term=12499536 > >>> > >>> Cheers, > >>> > >>> Stephen > >>> > >>> On 15 June 2011 02:09, Robbie Joosten  wrote: &g

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-16 Thread Jacob Keller
n  wrote: >>>> >>>> Hi Wolfram, >>>> >>>> This was an early study on the subject: >>>> http://www.ncbi.nlm.nih.gov/pubmed/8594192 >>>> The software is still accessible via the STAN server. >>>> >>>

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-16 Thread Edward A. Berry
arly study on the subject: http://www.ncbi.nlm.nih.gov/pubmed/8594192 The software is still accessible via the STAN server. Cheers, Robbie Date: Tue, 14 Jun 2011 17:51:21 -0400 From: wtem...@gmail.com Subject: [ccp4bb] non-waters among structured solvent atoms To: CCP4BB@JISCMAIL.AC.UK Dear colleague

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-16 Thread Jacob Keller
.nlm.nih.gov/pubmed/8594192 >> The software is still accessible via the STAN server. >> >> Cheers, >> Robbie >> >>> Date: Tue, 14 Jun 2011 17:51:21 -0400 >>> From: wtem...@gmail.com >>> Subject: [ccp4bb] non-waters among structured solvent a

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-15 Thread Stephen Graham
le via the STAN server. > > Cheers, > Robbie > >> Date: Tue, 14 Jun 2011 17:51:21 -0400 >> From: wtem...@gmail.com >> Subject: [ccp4bb] non-waters among structured solvent atoms >> To: CCP4BB@JISCMAIL.AC.UK >> >> Dear colleagues, >> following a disc

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-14 Thread Robbie Joosten
Hi Wolfram, This was an early study on the subject: http://www.ncbi.nlm.nih.gov/pubmed/8594192 The software is still accessible via the STAN server. Cheers, Robbie > Date: Tue, 14 Jun 2011 17:51:21 -0400 > From: wtem...@gmail.com > Subject: [ccp4bb] non-waters among structure

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-14 Thread Bernhard Rupp (Hofkristallrat a.D.)
cular_Crystallograp hy_Fig_12-42.htm BR -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Jacob Keller Sent: Tuesday, June 14, 2011 4:27 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] non-waters among structured solvent atoms How about halides? Anyo

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-14 Thread Jacob Keller
How about halides? Anyone know of criteria for their binding sites? JPK ps Funny how my recent post was about almost exactly the same thing--serendipity, I guess? On Tue, Jun 14, 2011 at 5:07 PM, Nat Echols wrote: > On Tue, Jun 14, 2011 at 2:51 PM, wtempel wrote: >> >> Dear colleagues, >> foll

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-14 Thread Nat Echols
On Tue, Jun 14, 2011 at 2:51 PM, wtempel wrote: > Dear colleagues, > following a discussion in our lab, I have volunteered to dig out > articles from the literature about erroneous assignments of non-water > entities such as metal ions, halides in protein models. For example I > have the faint re

[ccp4bb] non-waters among structured solvent atoms

2011-06-14 Thread wtempel
Dear colleagues, following a discussion in our lab, I have volunteered to dig out articles from the literature about erroneous assignments of non-water entities such as metal ions, halides in protein models. For example I have the faint recollection that data mining of the PDB for suspect "water" a