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Structural > Phasing

ab initio procedure for the determination of protein structure using atomic resolution data, and for finding sub-structures from anomalous or isomorphous differences.
AMoRe (Automatic Molecular Replacement) is a software package to solve protein structures via molecular replacement.
ARP/wARP is a software suite for improvement and objective interpretation of crystallographic electron density maps and automatic construction and refinement of macromolecular models.
Crystallography & NMR System (CNS) provides convient access to the most commonly used algorithms in macromolecular structure determination.
COMO is a program for molecular replacement calculations, which uses the combined molecular replacement protocol.
CRANK is a suite of programs for automated macromolecular structure solution. Crank is also designed to help teach novice users about the various programs used in crystallography.
DM is a density modification program.
EPMR (Evolutionary Programming for Molecular Replacement)
"EPMR is a program that finds crystallographic molecular replacement solutions using an evolutionary search algorithm. The program directly optimizes the three rotational and three positional parameters for the search model with respect to the correlation coefficient between Fo and Fc."
Eden (short for Electron density) is uses a real-space method in the search for a crystal structure.
HySS (Hybrid Substructure Search) is a module of the Phenix package. It is used for the location of anomalous scatterers in macromolecular structures.
MAID builds the protein structure into the electron-density map in a series of sequential steps.
MLPHARE (maximum likelihood heavy atom refinement and phase calculation) refines heavy atom parameters and error estimates.
MOLREP performs molecular replacement in two steps: Rotation function followed by cross translation and packing functions.
"Phaser is a program for phasing macromolecular crystal structures with maximum likelihood methods. It currently has methods for brute force and fast likelihood-based rotation and translation functions for molecular replacement."
Queen of Spades
The program `Queen of Spades' , is an attempt to write a multi-dimensional, multi-model, space-group general, molecular (re)placement program.
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.
REPLACE is a suite of programs for molecular replacement calculations.
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
SOMoRe (Search and Optimization Molecular Replacement) uses a six-dimensional approach to solve a molecular replacement problem.
SnB is a computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
The Buffalo 'n Pittsbugh Interface for protein phasing (BnP)
The BnP interface couples SnB to appropriate components of the PHASES suite, thereby creating an automated pipeline from intensity data to an unambiguous protein electron-density map.
X-PLOR's main focus is the three-dimensional structure determination of macromolecules using crystallographic diffraction or nuclear magnetic resonance (NMR) data.
XPREP is used to evaluate diffraction data. It can also detect twinning.
vmd-xplor NMR Visualization
The vmd-xplor package is a combination of the X-PLOR structure determination program and VMD (Visual Molecular Dynamics).