Data storage for paper 4 (alternate locations)
1aie.mtz,1aie.pdb ----from PDB database (phenix.fetch_pdb --mtz 1aie)
1aie_refine_001.mtz,1aie_refine_001.pdb ----run PDB file through phenix.refine (phenix.refine 1aie.pdb 1aie_phases.mtz )
1aie_refine_001_complete.pdb ----run 1aie_refine_001.pdb through qr.finalise ( qr.finalise 1aie_refine_001.pdb), this also remove three waters on special positions (A1009, A1035 and A1036)
1aie_refine_001_complete_modified.pdb ----set occupancies of H to 0 in finalised model (phenix.pdbtools 1aie_refine_001_complete.pdb occupancies.set=0 modify.selection="element H")
Refinement with Phenix 1.19rc5-4044 & Q|R v1.0-196-g1cccac-dirty (or newer) starting from 1aie_refine_001_complete_modified.pdb
3q8j is a high resolution structure found by Pavel. It is 0.87 A resolution, P1 symmetry.