Re: [ccp4bb] cTruncate fails after Scala - clipper::Message_fatal

2011-08-09 Thread ccp4
This has been reported and I thought fixed?? Eleanor On Mon, 8 Aug 2011 16:01:27 +0100, Charles Ballard wrote: > Hi Chris > > In Stephen's case the problem was that the column names were too long. > They are limited to 30 characters by the mtz "standard" > > running through it looks like the

Re: [ccp4bb] adding side-chains to a backbone model (without introducing clashes in the process)

2011-08-09 Thread ccp4
You are asking quite a lot! But one of the auto building tools should help. It depends on the resolution - Arp-Warp) 2.2A or higher - Buccaneer below that. Get the best phases you can acquire - experimental I guess combined with the PHIC/FOM, then see what Buccaneer / or Arp-Warp can do. It i

Re: [ccp4bb] No reflections in resolution bin???"

2011-08-09 Thread ccp4
Oh dear - how did you lose it! It isworth hunting back through the data files - all data processing software I know of outputs both F and SigF and I and SigI .. nt Remember - it is good practice to ALWAYS use that first merged data set as the input to refinement Eleanor On Thu, 4 Aug 2011 08:10:1

Re: [ccp4bb] idiffdisp fails from CCP4 gui in ccp4-6.2.0

2011-08-09 Thread Boaz Shaanan
Hi Sabine, What happens if you try to run it from command line? Just curious. It's a useful program (though not as good as ipdisp in some options). I hope it'll be fixed soon. Cheers, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84

Re: [ccp4bb] anomalous scatterer

2011-08-09 Thread Craig A. Bingman
This is from Ethan's very useful site, which should be known to everyone doing protein work at synchrotron sources:http://skuld.bmsc.washington.edu/scatter/http://skuld.bmsc.washington.edu/scatter/AS_form.htmlThe usual caveats apply... these calculations, especially for f", are often not especially

Re: [ccp4bb] Installation of ccp4 on 64bit fedora core 13

2011-08-09 Thread Edward A. Berry
Edward A. Berry wrote: That does look easier, but mainly because you are not installing blt - What do you get for "which bltwish"? presumably in $CCP4I_TCLTK, since ccp4i works. So that means $CCP4_MASTER/tcltk++/bin But how did it get there? maybe from here? ftp://ftp.ccp4.ac.uk/ccp4/6.2.0/ex

Re: [ccp4bb] anomalous scatterer

2011-08-09 Thread Jim Pflugrath
There is always an anomalous signal to be seen if one measures things well enough. One does not need to be at the edge in order to detect anomalous scatterers. For example, most (if not all) of the sulfur SAD phasing is done well away from the sulfur edge. I will note that you stated that the f

Re: [ccp4bb] anomalous scatterer

2011-08-09 Thread Francis E Reyes
On Aug 9, 2011, at 10:37 AM, Huiming Li wrote: > Hi All, > > I am working on a Tb binding protein on which I collected anomalous data at > Tb edge of 1.648 A. Each protein is designed to bind one Tb. There are two > copies of the protein in an ASU. I have two questions. First, I am only able

[ccp4bb] anomalous scatterer

2011-08-09 Thread Huiming Li
Hi All, I am working on a Tb binding protein on which I collected anomalous data at Tb edge of 1.648 A. Each protein is designed to bind one Tb. There are two copies of the protein in an ASU. I have two questions. First, I am only able to see one copy of the protein with Tb bound, and no de

[ccp4bb] anomalous scatterer

2011-08-09 Thread Huiming Li
Hi All, I am working on a Tb binding protein on which I collected anomalous data at Tb edge of 1.648 A. Each protein is designed to bind one Tb. There are two copies of the protein in an ASU. I have two questions. First, I am only able to see one copy of the protein with Tb bound, and no de

Re: [ccp4bb] Installation of ccp4 on 64bit fedora core 13

2011-08-09 Thread Edward A. Berry
That does look easier, but mainly because you are not installing blt - What do you get for "which bltwish"? presumably in $CCP4I_TCLTK, since ccp4i works. So that means $CCP4_MASTER/tcltk++/bin But how did it get there? Then your install of activetcltk-8.4 is only for mosflm, which I guess doesn

Re: [ccp4bb] Installation of ccp4 on 64bit fedora core 13

2011-08-09 Thread Andreas Förster
Somehow I missed Mark Del Campo's path-towards-a-working-tcltk/blt/wish-email. But does it have to be that complicated? On RHEL 6.1, 64-bit, CCP4 6.2 I do: 1. edit 1 line in ccp4.setup-bash (export CCP4I_TCLTK=$CCP4_MASTER/tcltk++/bin) 2. install Activestate's tcltk 8.5.9.1 from https://w

Re: [ccp4bb] Installation of ccp4 on 64bit fedora core 13

2011-08-09 Thread Edward A. Berry
Edward A. Berry wrote: If you have trouble with TCL/TK read below-quoted message. Mosflm site has more suggestions. better yet: http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/CCP4_on_Fedora_12 which says: Now Tcl/Tk tools are bundled with Fedora 12, and they work well for CCP4i/

[ccp4bb] idiffdisp fails from CCP4 gui in ccp4-6.2.0

2011-08-09 Thread Sabine Schneider
Hello everyone, I installed new ccp4 about two weeks ago. When I try to open idiffdisp from the CCP4 gui it fails with: Impossible to load Diffraction Image library /usr/local/share/Xray/ccp4new/ccp4-6.2.0/lib/libDiffractionImage.so!!!. if I look into /ccp4-6.2.0/lib it looks like that

Re: [ccp4bb] Structure deposition after TLS refinement in refmac

2011-08-09 Thread Bosch, Juergen
for deposition you don't need to do something special just your output, the TLS definitions etc. are in the REMARK header. When reporting your B-values in the paper however you will have to run TLSANL and report those. The "artificial low" B-values are the residuals, therefore they are so low. I

[ccp4bb] Structure deposition after TLS refinement in refmac

2011-08-09 Thread Jeffrey D Brodin
Hi everyone, I'm currently working on refining a structure and have found that including tls parameters improves the r-factors and map quality. From previous threads I've seen that using TLS refinement leads to B values that are artificially low. I ran tlsanl as suggested and the average B valu

Re: [ccp4bb] **Possible spam**How to convert CNS PDB format to the most current version of the PDB format?

2011-08-09 Thread Robbie Joosten
Dear Li(?), The MolProbity server fixes the atom naming before the actual validation. You can use that. The ATOM/HETATM conversion is not needed, the PDB will do that for you when you deposit your structure model. If you really need it now, I guess it's easy enough to do with you favourite s

[ccp4bb] **Possible spam**How to convert CNS PDB format to the most current version of the PDB format?

2011-08-09 Thread Huayue Li
Dear all, How to convert CNS pdb format to the most current version of the PDB format? e.g. "HN" (excluding N-term) in CNS output files should be changed to "H" And I don't know why the CNS put the N-terminal PCA in the ATOM catagory. How to change it as HETATM? Thanks! College of Pharma