Re: [ccp4bb] ccp4 v6.4.0 cannot extract mtz

2013-12-17 Thread Marcin Wojdyr
Dear Partha and Uli, We haven't tested it on SLES11 and we overlooked this problem. It will be fixed in updates. For now as a workaround do: ln -s libgfortran.so.3.0.0 $CCP4/lib/libgfortran.so.3 (hopefully works, I cannot test it now) Usually the quickest way to have such problems solved is to

Re: [ccp4bb] in vitro Tyr phosphorylation

2013-12-17 Thread Gloria Borgstahl
Thank you all for your suggestions, I copied them below I also found a paper for making Src and Abl catalytic domains Protein Science Dec 2005

Re: [ccp4bb] Cryo solution for crystals grown in magnesium formate

2013-12-17 Thread Gloria Borgstahl
You can increase the formate concentration and it will be a cryoprotectant on its own. Test increasing amounts until you find the concentrationthat freezed clear as glass and the transfer your crystal to this. We did this with sodium formate at 7 M quite easily. On Tue, Dec 17, 2013 at 2:59 AM,

Re: [ccp4bb] Cryo solution for crystals grown in magnesium formate

2013-12-17 Thread Paul Paukstelis
I find that odd because the first structure I ever worked on was a DNA oligonucleotide grown in 0.2 M magnesium formate and it did not require cryoprotection at all when flash cooled directly in the cryostream. I learned from Ned Seeman's group a long while back that Mg2+ itself worked reasonab

Re: [ccp4bb] How to config CPU to run ccp4 with multi-processor

2013-12-17 Thread Adam Ralph
Dear Chang, Some CCP4 progs can be used with a multi-core machine, using OpenMP threads (including refmac it would appear). You will need to compile the code from source rather than taking the binary versions, which is much less convenient. Even if the CCP4 apps are not parallel thems

Re: [ccp4bb] How to config CPU to run ccp4 with multi-processor

2013-12-17 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Chang, some time back people would benefit from the computational time (or e.g. data collection time) to get a coffee, lean back and think about what was going on - this was often very efficient and not rarely more effective than the false percep

Re: [ccp4bb] How to config CPU to run ccp4 with multi-processor

2013-12-17 Thread Chang Qing
Dear Tim Yes, it is just my impression. I don't know how to test it. As now most of computers have multi-core CPU, I really hope CCP4 programs can be paralleled. Thank you so much for answering my questions. All my best Chang 2013/12/17 Tim Gruene > -BEGIN PGP SIGNED MESSAGE- > Hash:

Re: [ccp4bb] Heavy atom sites

2013-12-17 Thread Eleanor Dodson
Yes - mlphare did, but so does Phaser_ep E On 16 December 2013 18:46, Bosch, Juergen wrote: > Didn't mlphare use to print those values in the log file ? > Jürgen > > On Dec 15, 2013, at 4:29 PM, David Schuller wrote: > > I have some SIRAS data of a known structure. I want to get the > isomorphou

Re: [ccp4bb] How to config CPU to run ccp4 with multi-processor

2013-12-17 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Chang, Without being aware of the various means to parallelise a computer program I would be surprised if refmac5 was parallelised for MacOSX but not for Linux, although I am sure Garib would correct me if I was wrong. Maybe you only have the imp

Re: [ccp4bb] How to config CPU to run ccp4 with multi-processor

2013-12-17 Thread Chang Qing
Thanks so much. XDS program is a very good example for multi-core cpu processing. I love it. I also have a macbook. Though a notebook, it often runs CCP4 program more quickly than on desktop computer. The programs, for example refmac5, seem to use multi-core on OSX and single core on linux. Is that

Re: [ccp4bb] How to config CPU to run ccp4 with multi-processor

2013-12-17 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Chang, this is hardly a matter of configuration but a question of programming (meaning you cannot change it unless you modify the source code and recompile). You can run a program of which you know it is parallelised, e.g. XDS, shelxl, shelxd, an

Re: [ccp4bb] Cryo solution for crystals grown in magnesium formate

2013-12-17 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Junyu, You can test cryo conditions conveniently in the absence of your crystals if you have access to e.g. an inhouse machine. Prepare your solutions with the usual suspects (PEG400; PEG400+glycerol; butanediol; Na Malonate etc. pp.) at various

Re: [ccp4bb] How to config CPU to run ccp4 with multi-processor

2013-12-17 Thread George Sheldrick
Dear Chang, As far as I know, most CCP4 programs are single-CPU and would need extensive changes to make them patallel. Examples of multiple-CPU programs are XDS, SHELXD, SHELXL and (in part) PHASER. Best wishes, George On 12/17/2013 06:51 AM, Chang Qing wrote: Dear all I just installed CCP

Re: [ccp4bb] in vitro Tyr phosphorylation

2013-12-17 Thread Edward A. Berry
The kinase domain of FAK can be made constitutively active by a mutation and expressed in E. coli. It's called "Super FAK Kinase". But i am afraid it is rather specific. If you don't get a better lead I can send you the sequence and a reference. Gloria Borgstahl wrote: Does anyone know of a good