Re: [ccp4bb] MolRep with Phaser using a partial existing solution

2007-05-18 Thread Peter Zwart
Hi Jay, Maybe try to use the the rhombohedral setting (space group R32:R, with unit cell 229,229,229,81,81,81 ) rather than the hexagonal one used now. Depending on the fft algorithm used to compute structure factors for your partial model, this can save you a chuck off memory/time. You can

Re: [ccp4bb] MolRep with Phaser using a partial existing solution

2007-05-18 Thread Jay Thompson
The cell is quite big. 300 x 300 x 450 A, 90, 90, 120 (R32). I'm using the entire resolution range at the moment, but I've just set up another job with a reduced resolution range. So we'll see how this goes. I only get this error message when I do a run with Phaser with this partial known solu

Re: [ccp4bb] MolRep with Phaser using a partial existing solution

2007-05-18 Thread Eleanor Dodson
Jay Thompson wrote: Hi, I have a question with molecular replacement using Phaser. I'm trying to solve a complex and I have a partial molecular replacement solution solved using another program. This solution is correct and makes up ~50% of the entire complex. I wanted to fix this solution

Re: [ccp4bb] MolRep with Phaser using a partial existing solution

2007-05-17 Thread Tim Grune
Hi, what resolution range do you use? You can try reducing it a little. How big is your cell? Tim On Friday 18 May 2007 13:46, Jay Thompson wrote: > Hi, > > Thanks for the suggestions and quick reply. Suggestions work great! > > But I have another problem and looking back at the ccp4bb, I see t

Re: [ccp4bb] MolRep with Phaser using a partial existing solution

2007-05-17 Thread Jay Thompson
Hi, Thanks for the suggestions and quick reply. Suggestions work great! But I have another problem and looking back at the ccp4bb, I see that Elenor had a similar problem late last year. The error message is as follows: -- OUT OF MEMORY ERROR: St9bad_alloc --

Re: [ccp4bb] MolRep with Phaser using a partial existing solution

2007-05-17 Thread Tim Grune
Hello, you could try to let phaser search for the first fragment, too. That way it should produce a file ending with '.sol' which you can pass to phaser for the second search (bottom at the ccp4-gui, "Define search sets..."). Otherwise, if you do not want to move the first fragment, both the Eu

Re: [ccp4bb] MolRep with Phaser using a partial existing solution

2007-05-17 Thread Edward Berry
What about giving the correctly positioned partial solution, and fixed angles/translation of 0,0,0,0,0,0 for that part? Jay Thompson wrote: Hi, I have a question with molecular replacement using Phaser. I'm trying to solve a complex and I have a partial molecular replacement solution solved

[ccp4bb] MolRep with Phaser using a partial existing solution

2007-05-17 Thread Jay Thompson
Hi, I have a question with molecular replacement using Phaser. I'm trying to solve a complex and I have a partial molecular replacement solution solved using another program. This solution is correct and makes up ~50% of the entire complex. I wanted to fix this solution and search for another