Re: [ccp4bb] what is isomorphous?

2023-12-21 Thread Tom Peat
Hello All, I think Randy makes a very good point here- it depends on what you are trying to do with your data sets. If you are trying to merge them, 'isomorphous' is important for this to work. If you are using them for cross crystal averaging, being less isomorphous is better (more signal).

Re: [ccp4bb] what is isomorphous?

2023-12-21 Thread Hekstra, Doeke Romke
Thank you all. What I gather from this (please correct me) is: a. that for the intensities what matters is effectively whether s * delta_r is smaller than about 0.25--that is the fourier components at high resolution should not cover corresponding atoms that have shifted by

Re: [ccp4bb] what is isomorphous?

2023-12-21 Thread Randy John Read
I think we’ve strayed a bit from Doeke’s original question involving crystals A, B and C, where I think the consensus opinion would be that we would refer to crystal C as not being isomorphous to either A or B. On the question of what “isomorphous” means in the context of related crystals, I’m

Re: [ccp4bb] what is isomorphous?

2023-12-21 Thread Jon Cooper
Hello Harry, I think this is the paper you mean: https://scripts.iucr.org/cgi-bin/paper?S0365110X56002552 They gave depressingly low estimates of how much the cell dimensions could change in order for isomorphous replacement to still work. In reality, unit cells can shrink and swell, but the

Re: [ccp4bb] what is isomorphous?

2023-12-21 Thread Harry Powell
Hi Didn’t Francis Crick have something to say about this in the early 1950s? I’m sure it was published but off the top of my mind I can’t think where (one of the more “established” members of this community will be able to give chapter and verse)! If you want to read something a little more

Re: [ccp4bb] what is isomorphous?

2023-12-21 Thread Tim Gruene
Hi Doeke, you can take the coordinates of B and do a rigid body refinement against the data from A. If this map is sufficient to reproduce model A (including model building and more refinement cycles), then B is isomorphous to A. You can do this the other way round, and the result may not be the