Re: [ccp4bb] dewar horror stories

2020-06-24 Thread Jan Dohnalek
We have the suspicion (after several heavy FEDEX failures) they just toss them around ... then the neck easily breaks off. That only explains everything we have seen with completely damaged samples, lost, flying around the dewar etc ... When trying to communicate seriously with FEDEX about these is

Re: [ccp4bb] Energy minimization and explicit solvent model

2020-06-24 Thread Andre LB Ambrosio
Dear Sorin, many thanks for this. Very useful. By probing the conformational space around the model, I meant to try and predict how specific solvent conditions may (or may not) induce rearrangement, both intra and intermolecule, within an oligomeric multidomain protein compared to it in a crystall

Re: [ccp4bb] How many microfocus beamlines are in the world?

2020-06-24 Thread Murpholino Peligro
That's a good point... I was thinking that a decent crystal has a size in the hundreds of micrometers (say 100 in a, b and c). So, with such a specimen we can use any MX beamline. But if the crystal is smaller (say 10 micrometers in a, b and c) You must use a microfocus beamline. *Please correct me

[ccp4bb] dewar horror stories

2020-06-24 Thread Patrick Loll
Hello community, We recently had a dry shipping dewar fail catastrophically (while en route to the beam line, so, major trauma). I sent it to a company that specializes in repair and refurbishing of cryogenic tanks, and they told me it has an internal leak, and hence is not reparable. I was exp

Re: [ccp4bb] How many microfocus beamlines are in the world?

2020-06-24 Thread Joseph Ferrara
I agree with Phil. We did not consider sources to be "micro-focus" until we hit 70 microns or so in projection, circa 1999 for rotating anodes and a bit earlier for sealed tube sources. It was Uli Arndt's paper, Focusing optics for laboratory sources in X-ray crystallography, J. Appl. Cryst. (1

Re: [ccp4bb] Energy minimization and explicit solvent model

2020-06-24 Thread Sorin Draga
Dear Andre, I am not sure what you mean by conformational space around the model, but to answer your question: short energy minimization can be done using, for example, deep view/swiss pdb viewer. However, I think that you are most likely looking for a short bout of molecular dynamics, in which yo

[ccp4bb] Energy minimization and explicit solvent model

2020-06-24 Thread Andre LB Ambrosio
Dear colleagues, could you please suggest a computational tool to perform energy minimization of a crystal structure under explicit solvent conditions (i.e, types and concentrations of ions, pH)? I want to observe the solvent effects on the conformational space around a starting model, all-atom,

Re: [ccp4bb] How many microfocus beamlines are in the world?

2020-06-24 Thread Jeffrey, Philip D.
I'm fairly sure that the 300-ish micron focus on my old (and retired) Rigaku RuH3R home system - a perfectly good workhorse - was consider micro-focus by precisely nobody. Phil Jeffrey Princeton From: CCP4 bulletin board on behalf of Gianluca Santoni Sent: W

Re: [ccp4bb] How many microfocus beamlines are in the world?

2020-06-24 Thread Gianluca Santoni
Since we commonly consider nanofocus a beamline that can go below 1 micron, I would say anything below 1mm for the sake of uniformity. On June 24, 2020 8:02:10 PM GMT+02:00, James Holton wrote: >Define "micro focus" ? > >-James Holton >MAD Scientist > >On 6/24/2020 9:18 AM, Murpholino Peligro

Re: [ccp4bb] How many microfocus beamlines are in the world?

2020-06-24 Thread James Holton
Define "micro focus" ? -James Holton MAD Scientist On 6/24/2020 9:18 AM, Murpholino Peligro wrote: I would like to know how many MX beamlines are micro focus? Thanks. To unsubscribe from the CCP4BB list, click the foll

Re: [ccp4bb] number of frames to get a full dataset?

2020-06-24 Thread Bernhard Rupp
> Oh, and some of us prefer the word 'multiplicity' ;-0 Hmmm…maybe not. ‘Multiplicity’ in crystallography is context sensitive, and not uniquely defined. It can refer to a. the position multiplicity (number of equivalent sites per unit cell, aka Wyckoff-Multiplicity), the only (!) cif use

[ccp4bb] How many microfocus beamlines are in the world?

2020-06-24 Thread Murpholino Peligro
I would like to know how many MX beamlines are micro focus? Thanks. To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued t

Re: [ccp4bb] 13th CCP4/APS Crystallographic School in the US

2020-06-24 Thread Xu, Qingping
Dear colleagues, The 2020 CCP4 School at APS has been cancelled. Due to the pandemic, it is not possible to find a timeslot for the gathering at Argonne for the rest of the year. We are very sorry for the inconvenience. We want to thank the registrants for their interest in the School. The reg

Re: [ccp4bb] number of frames to get a full dataset?

2020-06-24 Thread Jose Brandao-Neto
To improve both multiplicity, anomalous signal and dose-proofing from a single crystal - complementing the thread and papers suggested so far and thinking of a strategy that covers low symmetry - the excellent approach introduced at the SLS (Basu et al, http://scripts.iucr.org/cgi-bin/paper?S205