Hi Rashi, Rather than use the mtz file from EDS you should use he mmCIF reflection file from the PDB directly and convert it. If the authors deposited the test set, you can keep it this way. Otherwise you need to select a new test set. Note that if you want to optimize an existing PDB entry, the pdb-redo databank is a good starting point. It already did (part of) the work for you.
Cheers, Robbie Sent from my Windows 10 phone From: Rashi Aggarwal<mailto:agg.rash...@gmail.com> Sent: woensdag 20 september 2017 08:49 To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Subject: [ccp4bb] R free flag Hello, I am trying to refine a structure that is deposited in PDB. I have downloaded the xxxx_sigmaa.mtz file from the electron density server. Trying to run refmac using this mtz file gives me the popup free R label has not been set. How can I set free R label in an existing mtz file so that after refinement I can get the R and Rfree? -Rashi
