Re: [ccp4bb] what would be the best metric to asses the quality of a mtz file?

2021-10-28 Thread Shipra Bijpuria
I would first look at the dataset stats and define a resolution range mainly based on I/sigI >1 and cc1/2 >0.5. Based on this, would take the good resolution datasets only. Further for comparing these mtz after refinement, I personally prefer looking at the electron density maps rather than just g

Re: [ccp4bb] what would be the best metric to asses the quality of a mtz file?

2021-10-28 Thread Eleanor Dodson
THis is always a difficult decision. More commonly I have worried about the best resolution cut off. Judge on high Rmerges? Keep the overall R value acceptably low?? etc etc.. I always come back to the map - is it sharper with the extra data? Is more unmodelled solvent showing up? etc.. But these

Re: [ccp4bb] what would be the best metric to asses the quality of a mtz file?

2021-10-28 Thread Clemens Vonrhein
Hi, An alternative is to assess the quality of the phases (which are the result of the model refined against the data) via radiation-damage maps (what we call "F(early)-F(late) maps"). Assuming you collected high enough multiplicity data, autoPROC (which is what you used for processing, if I under

[ccp4bb] AW: [ccp4bb] what would be the best metric to asses the quality of a mtz file?

2021-10-28 Thread Schreuder, Herman /DE
Dear Murpholino, What was the reason of trying all these different processing methods? I, and I guess most other crystallographers will process the data using a standard procedure and if the results are good, will not try a myriad of other processing methods. If it is to get most out of a poorl