Re: [ccp4bb] execute problems with ccp4i

2009-06-09 Thread Tim Gruene
Dear Len, when you start ccp4i from the command line (a terminal), does it produce any error messages? Tim -- Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A On Tue, 9 Jun 2009, Leonard Thomas wrote: I have ran into this problem before b

[ccp4bb] 2006 Rigaku Micromax-007H System available

2009-06-09 Thread Erin Curry
Hello, We have a 2006 Rigaku Micromax-007H system available. Configuration is: • MicroMax-007HF X-Ray Generator • R-Axis IV++ Detector • Varimax HR Osmic Mirrors • Video Imaging System • Haskris Chiller • XStream 2000 N2 Generator System • Dell Workstatio

[ccp4bb] execute problems with ccp4i

2009-06-09 Thread Leonard Thomas
I have ran into this problem before but cannot figure out how I worked it out. I have setup ccp4-6.1.1 on a redhat enterprise linux box. I have installed ccp4 under root and I can run things from my personal account on the box. When I try and run something under an other account then no

Re: [ccp4bb] soaking problems

2009-06-09 Thread Matthew Chu
Hi Marek, I had a similar problem before, which the active site was partially occupied by a PEG molecule and my ligand couldn't get into the site. Sequential soaking-out can solve my problem; basically you need to slowly remove the PEGs from the crystal (in order to balance the osmotic shock): Ste

[ccp4bb] Lab x-ray setup

2009-06-09 Thread Klaas Decanniere
Hello, A question about hardware. Assuming that size and noise and heat is more of a problem than money, what would be the properties of the ideal lab X-ray setup (source +optics + detector) for: - protein single crystal diffraction work alone - protein + small molecule crystals + powders + fiber

[ccp4bb] Center and Synchrotron HTP cryoquestions

2009-06-09 Thread Bernhard Rupp
Dear All, this is a request for opinion, relevant to HTPX operators such as PSI centers, other large crystallography centers, or pharma HTP pipelines. It is not really CCP4 related, so response perhaps directly to me to avoid clutter. We are making good progress on the robotic crystal harvesting,

[ccp4bb] Postdoc and 2 PhD positions in computational structural biology

2009-06-09 Thread Gunnar Schroeder
A Postdoc and 2 PhD positions are available in the Computational Structural Biology Group at the Forschungszentrum Juelich, Germany The group is developing computational methods for the structural interpretation of low-resolution and sparse experimental data with a focus on cryoEM. Possible

[ccp4bb] Open positions in structural biology of the cytoskeleton

2009-06-09 Thread Inari Kursula
Open positions in structural biology of cytoskeletal proteins at the Helmholtz Centre for Infection Biology / DESY / University of Hamburg Three positions funded by the Helmholtz Association are open in the research group of Asst. Prof. Inari Kursula at the University of Hamburg/DESY, Hambu

Re: [ccp4bb] soaking problems

2009-06-09 Thread Herman . Schreuder
Dear Marek, A lot may happen: Your active site might be blocked by PEG or crystal contacts, or your sugar substrate gets converted into product and leaves the active site. In your case I would try the following: - soak or cocrystallize with a non-hydrolizable suger analog - soak with as high a

[ccp4bb] soaking problems

2009-06-09 Thread Marek Frischerkase
Dear all, I tried to soak substrate (sugar) into my enzyme-crystals. After solving the structure I found PEG molecules instead of substrate in the active site. Does this mean that the active site is blocked and the substrate isn´t able to get into the enzyme-crsytals anymore? I used PEG 1000 i

Re: [ccp4bb] mtz2various is broken [ was: Another pointless question ]

2009-06-09 Thread Ian Tickle
Sorry a follow-up to this: the space-group number shown thus in the CIF file: _symmetry.Int_Tables_number 4005 _symmetry.space_group_name_H-M 'I 1 2 1' should be shown as 5 NOT 4005! SG nos > 230 are 'CCP4-isms', and International Tables knows nothing about them! I2 is merely an altern

Re: [ccp4bb] mtz2various is broken [ was: Another pointless question ]

2009-06-09 Thread Ian Tickle
Ethan - that's odd it works for me (CCP4 6.1.0) unless of course it got broken recently in 6.1.1: First an extract from the mtz2various log file: * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 70.3025 68.7834 93.7125 90. 94.1913 90. * Resolution