Re: [ccp4bb] About model building

2023-11-04 Thread Firdous Tarique
Do the mass spec of your crystal to identify the other protein. Once done solve your structure and build the complete model. This should be straight forward and quick. Best Wishes On Sat, 4 Nov 2023, 09:05 Sam Tang, wrote: > Dear community, > > I am solving the structure of a complex between

Re: [ccp4bb] About model building

2023-11-04 Thread Eleanor Dodson
IF your MR solution is correct ( ie r factor falls on refinement to 40% say) and your protein A is roughly 50% of the complex, and IF your data is good to 1.9A (assumed SG correct etc) I would do my best to correct any obvious rebuilding needed for protein A, ( r factor should fall further if this

Re: [ccp4bb] About model building

2023-11-04 Thread Randy John Read
Hi, At 1.9A resolution there should be lots of possibilities, depending on the details. You imply you have partial sequence information for chain B. Is there a genome for your plant or a relative of it? You could search for possible matches to your sequence, and then test all the AlphaFold

Re: [ccp4bb] About model building

2023-11-04 Thread Paul Emsley
On 04/11/2023 14:04, Sam Tang wrote: Dear community, I am solving the structure of a complex between proteins A and B, where A is a protein with known homologs and B is a novel protein isolated from plant. The diffraction data was at 1.9 Ang collected in-house, indexed to P321. Using A as

Re: [ccp4bb] About model building

2023-11-04 Thread Paul Bond
What Oleg says is right. The phases may be too poor to Bootstrap from. Oleg also reminded me that the MR solution may be incorrect. I would check the following: What were the TFZ and LLK scores for the MR solution (if you used Phaser for MR)? What are the R-factors after molecular replacement?

Re: [ccp4bb] About model building

2023-11-04 Thread Paul Bond
Hi Sam, ARP/wARP should work well at 1.9A resolution. If it did not then there are things to check such as whether the space group is correct and whether there are major deviations in the Wilson plot. Do you have a suspected sequence for chain B? If so, I would provide that to the programs to

Re: [ccp4bb] About model building

2023-11-04 Thread Tsodikov, Oleg V.
Sam, >From what you wrote, it seems that the best thing is to build manually and >iteratively, at least at the beginning, starting with building the A chain as >well as you can and build parts of B as you go. MR phase has bias, of course, >so the only way is to do this is in many iterations. I

[ccp4bb] About model building

2023-11-04 Thread Sam Tang
Dear community, I am solving the structure of a complex between proteins A and B, where A is a protein with known homologs and B is a novel protein isolated from plant. The diffraction data was at 1.9 Ang collected in-house, indexed to P321. Using A as the search model, we have got a reasonable