Re: [ccp4bb] Mercaptoethanol

2009-05-13 Thread Charlie Bond
Artem Evdokimov wrote: (although Pt(IV) compounds seem to be fairly interested in -S-S- in my experience). I've certainly seen PIP interact (usefully for phasing) with -S-S- and -S- (Met). Cheers, Charlie -- Charlie Bond Professorial Fellow University of Western Australia School of Biomedical,

Re: [ccp4bb] Mercaptoethanol

2009-05-13 Thread Artem Evdokimov
Yes, very much so. In fact it's one of the old-school reversible protection methods for the -SH group. Many commonly used heavy atoms avidly bind -SH but only weakly bind -S-S- (although Pt(IV) compounds seem to be fairly interested in -S-S- in my experience). You can break this bond with TCEP -

Re: [ccp4bb] Glycerol as metal chelator?

2009-05-13 Thread Artem Evdokimov
Hi, In addition to the other insightful reply, I'd like to remind folks that glycerol solutions (neat glycerol also does it but slower) can undergo degradation resulting in various mono- and di-carboxylic acids, some of which are decent chelators. Artem --- When the Weasel comes to give New Year

Re: [ccp4bb] Glycerol as metal chelator?

2009-05-13 Thread Guenter Fritz
Ho, interesting case. Glycerol actually forms weak complexes with metal ions: Journal of Inorganic Biochemistry,60 299-302 (1995) and some references therein. But to be true, I am surprised that glycerol at concentrations of 10-15% (?) as used in cryo conditions can compete with a metal ion bin

[ccp4bb] Glycerol as metal chelator?

2009-05-13 Thread Ho-Leung Ng
I am working with a metalloprotein that binds cobalt and iron. I was surprised that the solved structures showed the crystals cryoprotected with glycerol are metal free while crystals cryoprotected with ethylene glycol had the metals present. Both cryoprotectant solutions contained metal in th

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Ethan Merritt
On Wednesday 13 May 2009 10:31:50 Jacob Keller wrote: > So what is the approximate percent contribution of the > *temperature-dependent* b-factor at 100K, for an average crystal, or how to > determine such? I gave a reference for how to determine this. But as I said, to the best of my knowledg

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Ethan Merritt
On Wednesday 13 May 2009 10:22:54 Patrick Loll wrote: > Greg Petsko's group did something like this about a billion years ago > (yet, strangely, I remember the paper, even though I'd be stumped if > you asked me what I had for breakfast...) > > They covered the range from room temp down to ver

[ccp4bb] Postdoc position available at UT Southwestern Medical Center

2009-05-13 Thread Xuelian Sue Luo
A postdoctoral position is available at the Department of Pharmacology, UT Southwestern Medical Center at Dallas, TX. Our lab uses both NMR and X-ray crystallography to characterize the atomic structures of macromolecules involved in cancer-related signaling pathways. We are also interested

Re: [ccp4bb] Software for RNA model building

2009-05-13 Thread Fabrice Jossinet
Dear Rafal, I'm developing a graphical tool to construct RNA 3D models. You can find all the details at this address: http://www.bioinformatics.org/assemble/ It is open-source. At now, i'm searching beta-testers before the official 1.0 release. If you're interested, I will send you an email expla

Re: [ccp4bb] xquartz alert

2009-05-13 Thread Andreas Förster
I was so looking forward to being able to report that Apple's recent 600 MB bugfix had got the jitters out of PyMOL on an external screen, but no. It still flickers like a German disco in the 90s when I ray trace. X11 2.4. should be coming out soon. There's always hope. Andreas Engin Oz

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Jacob Keller
So what is the approximate percent contribution of the *temperature-dependent* b-factor at 100K, for an average crystal, or how to determine such? In other words, if I have a crystal with an avg B of 20, when I go from 100K to 0K, how much lower will it drop? I recall seeing papers exploring li

[ccp4bb] Postdoctoral Research Position available at UT Southwestern Medical Center

2009-05-13 Thread Diana Tomchick
This is posted as a favor for a collaborator, please do not respond to me but directly to Neal Alto. --- A postdoctoral research position is available in the laboratory of Dr

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Patrick Loll
Greg Petsko's group did something like this about a billion years ago (yet, strangely, I remember the paper, even though I'd be stumped if you asked me what I had for breakfast...) They covered the range from room temp down to very cold, using different cryoprotectants (importantly, they we

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Ethan Merritt
On Wednesday 13 May 2009 09:30:06 Jacob Keller wrote: > > The reason is that you've missed out one important term: the atomic > > displacement parameters (B-factors), which describe a combination of > > thermal motion and positional disorder between unit cells. > > A somewhat niggling point: isn

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Jacob Keller
The reason is that you've missed out one important term: the atomic displacement parameters (B-factors), which describe a combination of thermal motion and positional disorder between unit cells. A somewhat niggling point: isn't it true that the thermal motion is insignificant at 100K? Does an

Re: [ccp4bb] xquartz alert

2009-05-13 Thread Phil Evans
My X11 is still on 2.3.1 after updating to 10.5.7 (I could never get X11 2.3.2 to work properly) Coot fine Phil On 13 May 2009, at 17:25, Engin Ozkan wrote: The new OS X 10.5.7 update downgrades your X11 to 2.1.6. There is a new X11 update, 2.3.3, only for 10.5.7 users. It might be pruden

[ccp4bb] xquartz alert

2009-05-13 Thread Engin Ozkan
The new OS X 10.5.7 update downgrades your X11 to 2.1.6. There is a new X11 update, 2.3.3, only for 10.5.7 users. It might be prudent to update to 10.5.7 and then xquartz 2.3.3, before reporting that coot or something else is suddenly broken. As usual, very annoying... Engin

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Marc SCHILTZ
Ian Tickle wrote: Sorry I don't have instant access to Acta A here so can't comment in the light of the Flack & Shmueli paper. But it seems to me that Kevin's point is still valid, I think that I stated that I agree with him ? regardless of whether or not the anomalously scattering atoms ha

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Marc SCHILTZ
Kevin Cowtan wrote: Marc SCHILTZ wrote: I agree with everything but would like to add the following: if we assume an overall atomic displacement parameter, the drop-off in both the anomalous and non-anomalous scattering is the same. Therefore, the ratio of anomalous differences over mean in

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Ian Tickle
Sorry I don't have instant access to Acta A here so can't comment in the light of the Flack & Shmueli paper. But it seems to me that Kevin's point is still valid, regardless of whether or not the anomalously scattering atoms have different ADPs from the average or not. I agree that this would hav

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Kevin Cowtan
Marc SCHILTZ wrote: I agree with everything but would like to add the following: if we assume an overall atomic displacement parameter, the drop-off in both the anomalous and non-anomalous scattering is the same. Therefore, the ratio of anomalous differences over mean intensity (which is what c

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Marc SCHILTZ
Kevin Cowtan wrote: This is absolutely correct - in the analysis you present, the non-anomalous scattering drops with resolution, but the anomalous part does not. And since counting noise varies with intensity, we should actually be better off at high resolution, since there is less non-anomal

Re: [ccp4bb] phasing with se-met at low resolution

2009-05-13 Thread Kevin Cowtan
This is absolutely correct - in the analysis you present, the non-anomalous scattering drops with resolution, but the anomalous part does not. And since counting noise varies with intensity, we should actually be better off at high resolution, since there is less non-anomalous scattering to con