Hello everyone, I have two data sets, one for apo form and the other is co-crystalized with ligandl. Both data sets has P1211 space group; resolution is about ~3.5Angstrom. Unit cell: Apo: 105.22, 266.26, 110.63 90.00, 108.12, 90.00 Ligand: 104.60, 264.74, 109.98, 90.00, 106.33, 90.00 When I try to create an isomorphous difference map using phenix GUI, an error message pops up: crystal symmetry mismatch between different files. Anyone could tell me what's the problem and how to solve it? ====================== Jason Structural Biology Department University of Pittsburgh ======================
On Fri, Feb 18, 2011 at 12:09 PM, Jason
I have two data sets, one for apo form and the other is co-crystalized with ligandl. Both data sets has P1211 space group; resolution is about ~3.5Angstrom. Unit cell: Apo: 105.22, 266.26, 110.63 90.00, 108.12, 90.00 Ligand: 104.60, 264.74, 109.98, 90.00, 106.33, 90.00
When I try to create an isomorphous difference map using phenix GUI, an error message pops up: crystal symmetry mismatch between different files. Anyone could tell me what's the problem and how to solve it?
Those are definitely going to be considered non-isomorphous by CCTBX's (relatively strict) criteria. However, if the space group is the same, there's no reason why it can't have an option to allow these differences. I'll add an option for this if Pavel doesn't beat me to it. For now, I guess you could try cheating and use the reflection file editor to change the unit cell for one of these files to match the other. In either case, I'm not sure how useful the map is going to be, however - hopefully someone more experienced can comment. -Nat
Hi, Nat's suggestions sound good as a quick band-aid. Ugh, If I to implement this tool now I would do it differently: instead of subtracting map coefficients (which requires the unit cell identity) I would compute the actual maps first, (Fobs1, phi) and (Fobs2, phi), and only then project one map onto another, and finally subtract one map from another. That would completely eliminate the requirement of similarity of unit cell parameters. Pavel. On 2/18/11 12:09 PM, Jason wrote:
Hello everyone,
I have two data sets, one for apo form and the other is co-crystalized with ligandl. Both data sets has P1211 space group; resolution is about ~3.5Angstrom. Unit cell: Apo: 105.22, 266.26, 110.63 90.00, 108.12, 90.00 Ligand: 104.60, 264.74, 109.98, 90.00, 106.33, 90.00
When I try to create an isomorphous difference map using phenix GUI, an error message pops up: crystal symmetry mismatch between different files. Anyone could tell me what's the problem and how to solve it?
participants (3)
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Jason -
Nathaniel Echols -
Pavel Afonine