… phenix.refine uses REDUCE to identify mis-oriented N/Q/H residues before each … Restraints
are generated for χ values, ϕ, ψ, ω, and for the N–C–Cα–Cβ angle to preserve proper Cβ …

Phaser.MRage is a molecular-replacement automation framework that implements a full
model-generation workflow and provides several layers of model exploration to the user. It is …

Macromolecular X-ray crystallography is routinely applied to understand biological processes
at a molecular level. However, significant time and effort are still required to solve and …

phenix.refine is a program within the PHENIX package that supports crystallographic structure
refinement against experimental data with a wide range of upper resolution limits using a …

Advances in high-resolution cryo-electron microscopy (cryo-EM) require the development of
validation metrics to independently assess map quality and model geometry. We report …

Modern protein crystal structures are based nearly exclusively on X-ray data collected at
cryogenic temperatures (generally 100 K). The cooling process is thought to introduce little bias …

Intense femtosecond x-ray pulses produced at the Linac Coherent Light Source (LCLS) were
used for simultaneous x-ray diffraction (XRD) and x-ray emission spectroscopy (XES) of …

Many bacterial species express ‘eukaryotic-like’ Ser/Thr or Tyr protein kinases and
phosphatases that are candidate mediators of developmental changes and host/pathogen …

Traditional methods for macromolecular refinement often have limited success at low
resolution (3.0–3.5 Å or worse), producing models that score poorly on crystallographic and …

The dioxygen we breathe is formed by light-induced oxidation of water in photosystem II. O
2 formation takes place at a catalytic manganese cluster within milliseconds after the …