The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray
crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation …

Refinement is a process that involves bringing into agreement the structural model,
available prior knowledge and experimental data. To achieve this, the refinement procedure …

One of the most important aspects of macromolecular structure refinement is the use of prior
chemical knowledge. Bond lengths, bond angles and other chemical properties are used in …

Long-range NMR restraints, such as diamagnetic residual dipolar couplings and
paramagnetic data, can be used to determine 3D structures of macromolecules. They are …

Two aspects of low-resolution macromolecular crystal structure analysis are considered:(i)
the use of reference structures and structural units for provision of structural prior information …

This paper describes various components of the macromolecular crystallographic
refinement program REFMAC5, which is distributed as part of the CCP4 suite. REFMAC5 …

CcpNmr Analysis provides a streamlined pipeline for both NMR chemical shift assignment
and structure determination of biological macromolecules. In addition, it encompasses tools …

X-ray crystallography and NMR contain complementary information for the structural
characterization of biological macromolecules. X-ray diffraction is primarily sensitive to the …

Data integration in structural biology has become a paradigm for the characterization of
biomolecular systems, and it is now accepted that combining different techniques can fill the …

The Collaborative Computational Project Number 4 (CCP4) was established in 1979 to
promote collaboration between UK groups writing software for protein crystallography …