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CCP4 Roadmaps |
| REFINEMENT |
REFINEMENT
Refinement with REFMAC5 requires reflection data, a set of model coordinates, and
a library defining the restraints for standard groups. If a non-standard group is
encountered (in the REVIEW mode), the user has to build up a set of restraints through
the use of SKETCHER/LIBCHECK.
Auxiliary CCP4 programs used in these tasks
- ANISOANL
- Analyse anisotropic displacement parameters
- ICOEFL
- Vectorially combined scaling of Fobs (Iobs) with partial Fc's
- LIBCHECK
- Monomer library management program
-
- INTRO_MON_LIB
- Introduction to the multi-purpose monomer libraries used by REFMAC
- MON_LIB
- Multi-purpose monomer libraries used by REFMAC
- MAKEDICT
- Convert PDB file to TNT or PROTIN dictionaries and PROTIN to PDB
- NCSREF
- NCS phased refinement; refining molecular replacement solutions when the structure contains NCS models
- PROTIN
- Prepare restraints file for REFMAC (no longer required in REFMAC version 5)
- RDENT
- Create dictionary files for RESTRAIN from PDB file
- REFMAC5
- Version 5.0, REFMAC - Maximum Likelihood refinement with automatic restraint-building
- RESTRAIN
- Macromolecular refinement
- RSTATS
- Scale together two sets of F's
- SFALL
- Structure factor calculation and X-ray refinement using forward and reverse FFT
- SKETCHER
- Monomer library sketcher, an aid to setting up the restraints library for REFMAC5
- TLSANL
- Evaluate TLS tensors from RESTRAIN
- WATNCS
- Pick waters which follow NCS and sort out to NCS asymmetric unit
Other non-CCP4 programs
- CNS
- Crystallography & NMR System
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- SHELX-97
- Structure solution and refinement in one system
- TNT
- Macromolecular refinement
Further reading
REFMAC 5.0 at York
CCP4i Documentation on Refinement
CCP4 Program Documentation
