Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] Difficult Molecular replacement

2024-02-21 Thread Eleanor Dodson
Various (all depressing) possibilities.. You don’t say what the sequence ID to the models us Your protein is flexible with poor fit to the available models. How well do those overlap? The bioinformatics tools in i2 give you pictures showing this. Look at them and see if there are sensible places t

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] Difficult Molecular replacement

2024-02-20 Thread Harry Powell
Hi Marco Further to Pedro’s comment, one way to avoid missing data in cusps is to use a multi-sweep strategy for data collection (as championed by the good folk at Global Phasing over many years). Many of the problems encountered in structure solution can be traced back to a sub-optimal data co

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] Difficult Molecular replacement

2024-02-20 Thread Pedro Matias
Hi Marco, Further to Zhen's comment, that can also happen if you have a cusp containing one of the reciprocal lattice axes. The SG may be P212121 but one of the 21 is never located due to the missing data. You will always sort of get a solution from MR but you should look at the Z-score of t

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] Difficult Molecular replacement

2024-02-19 Thread Gong, Zhen
Hello Marco, I also feel that it might be due to the wrong space group because all the homologous models and alphafold model did not improve the R values. Make sure that you turn on “All possible in same pointgroup” when you run Phenix.Phaser-MR. I work with P212121 crystals a lot. Sometimes, i