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Structural > Phasing > MIR

ab initio procedure for the determination of protein structure using atomic resolution data, and for finding sub-structures from anomalous or isomorphous differences.
Crystallography & NMR System (CNS) provides convient access to the most commonly used algorithms in macromolecular structure determination.
MLPHARE (maximum likelihood heavy atom refinement and phase calculation) refines heavy atom parameters and error estimates.
RANTAN is a direct method program for the determination of heavy atom positions in a macro-molecular structure. It can also be used to determine small molecule structures.
autoSHARP is an automated structure solution pipeline. SHARP refines heavy atom sites and calculates phases.
The SHELX suite of programs for macromolecular structure determination includes modules for the determination of substructure structure factors (SHELXC), substructure solution (SHELXD), phase calculation, and density modification (SHELXE).
SOLVE: Automated crystallographic structure solution for MIR, SAD, and MAD; RESOLVE: Statistical density modification, local pattern matching, automated model-building, automated ligand-fitting, and prime-and-switch minimum bias phasing
XPREP is used to evaluate diffraction data. It can also detect twinning.