[ccp4bb] Error in scalepack(Denzo)

2011-07-01 Thread Sudhir Kumar
Dear all I am trying to convert a scaled file (scaled using Automar) to mtz butit is showing follwoing error : #CCP4I TERMINATION STATUS 0 Error from script /opt/ccp4i/ccp4-6.1.1/ccp4i/scripts/import_scaled.script: can't read "dataset_name": no such variable #CCP4I TERMINATION TIME 02 Jul 2011 12

Re: [ccp4bb] nmr question

2011-07-01 Thread Smita Mohanty
NMR people do collect NMR data beyond 40 deg C. Many membrane protein structures are determined at 55-60 deg .C (the membrane proteins may not be very large but in micelles -combined weight is large). When the protein is stable and the 1H-15N-HSQC (fingerprint region) does not change with temp (me

Re: [ccp4bb] nmr question

2011-07-01 Thread Roopa Thapar
'NMR people' do use thermophilic proteins but I have never heard of anyone boiling samples :) By increasing temperature I meant going to around 37-40 deg C. On 7/1/11 12:26 PM, "Jacob Keller" wrote: >...they are stable enough that one can raise the temperature to increase the >correlation tim

Re: [ccp4bb] nmr question

2011-07-01 Thread Jacob Keller
>...they are stable enough that one can raise the temperature to increase the >correlation time. I wonder whether NMR people have tried using hyperthermophile proteins to be able to essentially boil the sample to decrease the rotational correlation time constant? There is even an organism I read

Re: [ccp4bb] Measuring dimensions of channels

2011-07-01 Thread Tim Gruene
Hello Kristof, you could place dummy atoms with coot where you think the channel ends and measure the distance between the dummy atoms - that's probably as accurate as any automated tool because it takes you (human) experience into account. Tim On Fri, Jul 01, 2011 at 12:12:21PM +0200, Kristof V

[ccp4bb] Measuring dimensions of channels

2011-07-01 Thread Kristof Van Hecke
Dear, Does anybody know a conventional method/program for measuring the dimensions (e.g. in Å), not the volume, of solvent channels in metal organic frameworks (MOF's)..? Thank you very much Kristof --- Kristof Van Hecke, PhD Biomolecular Architecture Cele

Re: [ccp4bb] generate large symmetry model

2011-07-01 Thread Hargreaves, David
Thank you to all for the help. There’s obviously more than one way to skin a cat! In the end pdbcur did the job for me. Great! Dave David Hargreaves Associate Principal Scientist _ AstraZeneca DECS, CP&SS Mereside, 50F