Re: [ccp4bb] shelx anamalous data
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Yarrow, the data in the phs-file are not the original data, they are density modified, which includes the amplitudes. If you convert them to mtz, you should really know what you are doing - you might end up depositing a PDB file refined against modified data sets. Best, Tim On 11/16/2013 11:16 AM, Eleanor Dodson wrote: It is easy enough if you still ant to do it. I would feed both into f2mtz separately to make a mysadIplus.mtz and a mysadImin.mtz then use CAD to combine and change the default labels to something like I(+) SIGI(+) and I(-) SIGI(-) But as George says Why do you want it? That will change the way you proceed. Eleanor On 14 Nov 2013, at 21:08, George Sheldrick wrote: I'm not sure why you want to do that. If you wish to look at a map or poly-Ala trace from SHELXE, just read the .pdb and then .phs files into Coot directly. If you want to use them to make pictures with PYMOL, use Tim Gruene's SHELX2map. For further information please go to the SHELX homepage (Google knows where it is). George On 11/14/2013 10:09 PM, Yarrow Madrona wrote: I'm sorry, I have not used shelx before and didn't realize in my last post that the anamolous data is kept separate. I am planning on converting both the mysad.phs and mysad.pha to mtz files and then merge them. However, I am not sure of the column lables in mysad.pha. Does anyone know how to get this info? -Yarrow -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-33021 or -33068 Fax. +49-551-39-22582 - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.15 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFSiSXeUxlJ7aRr7hoRAs3BAJ4qX4aQNx3FEMVZJQnT47dus4C08ACdHB9C XZf6c/Ljr7bKlmbtwyT4sZQ= =r68S -END PGP SIGNATURE-
Re: [ccp4bb] shelx anamalous data
It is easy enough if you still ant to do it. I would feed both into f2mtz separately to make a mysadIplus.mtz and a mysadImin.mtz then use CAD to combine and change the default labels to something like I(+) SIGI(+) and I(-) SIGI(-) But as George says Why do you want it? That will change the way you proceed. Eleanor On 14 Nov 2013, at 21:08, George Sheldrick wrote: I'm not sure why you want to do that. If you wish to look at a map or poly-Ala trace from SHELXE, just read the .pdb and then .phs files into Coot directly. If you want to use them to make pictures with PYMOL, use Tim Gruene's SHELX2map. For further information please go to the SHELX homepage (Google knows where it is). George On 11/14/2013 10:09 PM, Yarrow Madrona wrote: I'm sorry, I have not used shelx before and didn't realize in my last post that the anamolous data is kept separate. I am planning on converting both the mysad.phs and mysad.pha to mtz files and then merge them. However, I am not sure of the column lables in mysad.pha. Does anyone know how to get this info? -Yarrow -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-33021 or -33068 Fax. +49-551-39-22582
[ccp4bb] Fwd: Re: [ccp4bb] shelx anamalous data
*Dear Eleanor, There is a reason why I do not provide a routine to go from the .phs from shelxe to .mtz. If he uses the 'free lunch' option in shelxe he may finish up refining against the free lunch structure factors. According to one user who managed to do this by accident, this gives excellent maps! Best wishes, George * On 11/16/2013 11:16 AM, Eleanor Dodson wrote: It is easy enough if you still ant to do it. I would feed both into f2mtz separately to make a mysadIplus.mtz and a mysadImin.mtz then use CAD to combine and change the default labels to something like I(+) SIGI(+) and I(-) SIGI(-) But as George says Why do you want it? That will change the way you proceed. Eleanor On 14 Nov 2013, at 21:08, George Sheldrick wrote: I'm not sure why you want to do that. If you wish to look at a map or poly-Ala trace from SHELXE, just read the .pdb and then .phs files into Coot directly. If you want to use them to make pictures with PYMOL, use Tim Gruene's SHELX2map. For further information please go to the SHELX homepage (Google knows where it is). George On 11/14/2013 10:09 PM, Yarrow Madrona wrote: I'm sorry, I have not used shelx before and didn't realize in my last post that the anamolous data is kept separate. I am planning on converting both the mysad.phs and mysad.pha to mtz files and then merge them. However, I am not sure of the column lables in mysad.pha. Does anyone know how to get this info? -Yarrow -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-33021 or -33068 Fax. +49-551-39-22582 -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-33021 or -33068 Fax. +49-551-39-22582
[ccp4bb] shelx anamalous data
I'm sorry, I have not used shelx before and didn't realize in my last post that the anamolous data is kept separate. I am planning on converting both the mysad.phs and mysad.pha to mtz files and then merge them. However, I am not sure of the column lables in mysad.pha. Does anyone know how to get this info? -Yarrow -- Yarrow Madrona Graduate Student Molecular Biology and Biochemistry Dept. University of California, Irvine Natural Sciences I, Rm 2403 Irvine, CA 92697
Re: [ccp4bb] shelx anamalous data
I'm not sure why you want to do that. If you wish to look at a map or poly-Ala trace from SHELXE, just read the .pdb and then .phs files into Coot directly. If you want to use them to make pictures with PYMOL, use Tim Gruene's SHELX2map. For further information please go to the SHELX homepage (Google knows where it is). George On 11/14/2013 10:09 PM, Yarrow Madrona wrote: I'm sorry, I have not used shelx before and didn't realize in my last post that the anamolous data is kept separate. I am planning on converting both the mysad.phs and mysad.pha to mtz files and then merge them. However, I am not sure of the column lables in mysad.pha. Does anyone know how to get this info? -Yarrow -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-33021 or -33068 Fax. +49-551-39-22582
