Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Bernhard Rupp
CP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Matthews coefficient Dear Xinghua, Of course, you can have 2 molecules in the asu. However, if things don't it is worth to double-check your space group or check for twinning. Cheers christian xinghua qin wrote: > hi CCPeers > The Matthews

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Christian Biertuempfel
Dear Xinghua, Of course, you can have 2 molecules in the asu. However, if things don't it is worth to double-check your space group or check for twinning. Cheers christian xinghua qin wrote: > hi CCPeers > The Matthews coefficient of my protein is 3 calculated with > matthews-cell content ana

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Nat Echols
On Fri, Jun 25, 2010 at 12:41 AM, Francois Berenger wrote: > When you say "After molecular replacement you should check the result > with the model building program of your choice and correct as many > errors as possible before running a refinement program." > > Can this step be automated in some

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Francois Berenger
Vellieux Frederic wrote: Hi, No such thing as a stupid question. If the resolution is sufficient, arp_warp does a good job. But it is a reconstruction and REFINEMENT program. But checking the proper packing (that there are indeed contacts in the 3 dimensions of space to form the crystal): tak

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Vellieux Frederic
Hi, No such thing as a stupid question. If the resolution is sufficient, arp_warp does a good job. But it is a reconstruction and REFINEMENT program. But checking the proper packing (that there are indeed contacts in the 3 dimensions of space to form the crystal): takes only 10 seconds using

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Francois Berenger
Hello, I am not a crystallographer, so I will ask a maybe stupid question. When you say "After molecular replacement you should check the result with the model building program of your choice and correct as many errors as possible before running a refinement program." Can this step be automated

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Tim Gruene
Dear Xinghua, the solvent content provided by yhe Matthews-program is certainly correct. Whether or not it applies to you protein is a different issue. With only 2 molecules in the asymmetric unit the solvent content rises to 65%, and this is stll perfectly fine for proteins. So carry out molecula

Re: [ccp4bb] Matthews coefficient

2010-06-24 Thread Frederic VELLIEUX
asymmetric unit in my crystal. Fred. > Message du 25/06/10 07:54 > De : "xinghua qin" > A : CCP4BB@JISCMAIL.AC.UK > Copie à : > Objet : Re: [ccp4bb] Matthews coefficient > > Hi everyone: > Thanks for all the responses. > The Matthaws-cell content analysis prog

Re: [ccp4bb] Matthews coefficient

2010-06-24 Thread xinghua qin
Hi everyone: Thanks for all the responses. The Matthaws-cell content analysis programe in CCP4 package gives the results: 47% solvent content and 3 molecules in asu with 87% confidence. the space group is P3121. how to carry out self rotation function? can phaser do that work? If there a

[ccp4bb] Matthews coefficient

2010-06-24 Thread xinghua qin
hi CCPeers The Matthews coefficient of my protein is 3 calculated with matthews-cell content analysis CCP4 programe with 87% confidence , but when doing the refinement the third molecular couldn't get into the unit cell because of too many clashes.Deletion of the clashed AA did not work well, T