Re: [ccp4bb] The importance of USING our validation tools

ZO has a good point - it is a pain trying to get decent simulated material - maybe there is an employment opportunity here? Eleanor Zbyszek Otwinowski wrote: James Holton wrote: How MUCH do you want to bet? ;) Any amount, as long as we are taking about real diffraction images

Re: [ccp4bb] The importance of USING our validation tools

Think this bounced last time I tried to mail it in, a simulator exists at: http://fable.sourceforge.net/index.php/Farfield_Simulation Jon Eleanor Dodson wrote: ZO has a good point - it is a pain trying to get decent simulated material - maybe there is an employment opportunity here? Eleanor

Re: [ccp4bb] contact density

Look at the MSDpisa page: http://www.ebi.ac.uk/msd-srv/prot_int/pistart.html reached from http://www.ebi.ac.uk/msd/ It probably tells you much of what you wantt o know.. Eleanor Mary Rorick wrote: Hi, I'm a evolution/genetics grad student trying to address protein questions. I'd like to

Re: [ccp4bb] alternating strong/weak intensities in reciprocal planes - P622

If you have a high off origin peak at 0 0 0.5 you must have absences along the 00l axis also consistent with P63 22. So you need to test both P6322 and P6 22 And is the tetramer generated by crystal symmetry or is the whole thing in the asymmetric unit? Eleanor Jorge Iulek wrote: Dear all,

Re: [ccp4bb] Strange diffraction images

Beware twinning tests with pseudo translation! Intensity stats are distorted.. What does SFCHECK suggest? It pre-selects data for testing.. Eeanor Green, Todd wrote: I have a case that is similar to this, or at least visually similar by diffraction pattern(ie. strong/weak intensities). I

Re: [ccp4bb] small molecule refinement GUI for Mac

What about Ton Spek's Platon / System-S package? http://www.cryst.chem.uu.nl/platon/pl00.html It does not have precompiled mac OSX binaries (only linux and windows), but it does have source code and instructions for compiling under unix and states that it will compile without changes under

[ccp4bb] small molecule refinement GUI for Mac

Dear all, I'm looking for a small molecule refinement GUI for shelxl under Mac OSX (commercially or non-commercially available). Any suggestions are very welcome! Many thanks Sincerely Kristof -- Kristof Van Hecke, PhD Biomoleculaire Architectuur

Re: [ccp4bb] small molecule refinement GUI for Mac

What about the very nice OLEX2 gui? http://www.dimas.dur.ac.uk/olex Groet, Peter 2007/8/31, William Scott [EMAIL PROTECTED]: gfortran -o platon platon.f xdrvr.c -lX11 -L/usr/X11R6/lib does the trick. export NETEXE=open lets you use your default web browser. That's one fugly interface.

Re: [ccp4bb] small molecule refinement GUI for Mac

On Fri, 31 Aug 2007, William Scott wrote: That interface in the grand modern bazaar of free software, we shall see (not from me) an elegant bleeding edge gui this afternoon... late this afternoon.. ok, an overnight build... in a CVS repository... SOMEthing.. -bryan

Re: [ccp4bb] How many twinned crystals?

In the past twinned crystals must have been much more frequent than published twinned structures because the traditional reaction of crystallographers to twinning has been either to find a way of inhibiting it or chucking the crystals in the bin and finding a non-twinned form. But I guess

[ccp4bb] Buried lysines!

Hello all, Is there any recent paper that contains an analysis of buried lysines in the PDB? Thanks. Rams. -- Ramaswamy. S Department of Biochemistry Roy J and Lucille A Carver College of Medicine The University of Iowa.

[ccp4bb] mrBUMP 0.4.1 questions

Dear all, I have a couple of questions concerning mrBUMP: 1) I cannot correctly fix E-values for Fasta search, e.g., 6E-11, actually it seems it accepts only 4 decimal places like 0.0001. I also tried to edit scripts by hand (run view com file). 2) I would like to use mrBUMP firstly in

Re: [ccp4bb] How many twinned crystals?

Since processing non-merohedrally twinned crystals became routine in small-molecule crystallography, the number of such twins has increased dramatically. The data are often as good as from normal crystals and there is the advantage of getting a higher redundancy and greater completeness by

Re: [ccp4bb] pointless / batch number / axial hkl

On 31 Aug 2007, at 21:52, Bryan W. Lepore wrote: [1] is there a way to make pointless read only up to a certain batch number? Not at present - I'll add it at some stage, it wouldn't be hard You can use rebatch to select batches [2] should pointless compare axial reflections along all

[ccp4bb] pointless / batch number / axial hkl

[1] is there a way to make pointless read only up to a certain batch number? [2] should pointless compare axial reflections along all axes regardless of input spacegroup? i.e, is it a waste of time to permute axes when indexing? e.g, if pointless reports this : Zone

[ccp4bb] phaser + phased-TF

if it doesn't now, will phaser be able to run a phased translation function in the future? -bryan

[ccp4bb] Best program to find whether a crystal is twinned ?

Dear All, Can you please inform me the programs available to find whether a crystal is twinned and also the data reduction programs for twinned crystals. Thanks in advance. Jobi From: CCP4 bulletin board on behalf of Ian Tickle Sent: Sat 9/1/2007 1:46 AM To:

Re: [ccp4bb] Best program to find whether a crystal is twinned ?

Try phenix.xtriage Jobichen Chacko wrote: Dear All, Can you please inform me the programs available to find whether a crystal is twinned and also the data reduction programs for twinned crystals. Thanks in advance. Jobi From: CCP4 bulletin board on