The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective
with a mission to develop, test, distribute and promote software for macromolecular …

In 2020, cryo-EM single-particle analysis achieved true atomic resolution thanks to
technological developments in hardware and software. The number of high-resolution …

GEMMI: A library for structural biology Page 1 GEMMI: A library for structural biology Marcin
Wojdyr1 1 Global Phasing Ltd., Cambridge, UK DOI: 10.21105/joss.04200 Software • Review …

Macromolecular refinement uses experimental data together with prior chemical knowledge
(usually digested into geometrical restraints) to optimally fit an atomic structural model into …

Abstract The EMDataResource Ligand Model Challenge aimed to assess the reliability and
reproducibility of modeling ligands bound to protein and protein–nucleic acid complexes in …

Metalloproteins are ubiquitous in all living organisms and take part in a very wide range of
biological processes. For this reason, their experimental characterization is crucial to obtain …

Hydrogen (H) atoms are abundant in macromolecules and often play critical roles in enzyme
catalysis, ligand-recognition processes and protein–protein interactions. However, their …

In this contribution, the current protocols for modelling covalent linkages within the CCP4
suite are considered. The mechanism used for modelling covalent linkages is reviewed: the …

In vitro screening of large compound libraries with automated high-throughput screening is
expensive and time-consuming and requires dedicated infrastructures. Conversely, the …

Restraint dictionaries are used during macromolecular structure refinement to encapsulate
intramolecular connectivity and geometric information. These dictionaries allow previously …