Ronan M. Keegan et al.: The success rate of processed predicted models in molecular replacement: implications for experimental phasing in the AlphaFold era @livuni...#IUCr https://journals.iucr.org/paper?S2059798324009380

The success rate of processed predicted models in molecular replacement: implications for experimental phasing in the AlphaFold era

A large set of SAD-phased PDB depositions were tested for solubility by molecular replacement using AlphaFold2 and other approaches. The 3% of cases that were not solved help to show where experimental phasing efforts could be focused in the future.

Our October issue is out! tinyurl.com/mvh9swf3tinyurl.com/2vf4c588

Oliver N. F. King et al.: CHiMP: deep-learning tools trained on protein crystallization micrographs to enable automation of experiments #Crystallization #ImageClassification #ObjectDetection #IUCr https://journals.iucr.org/paper?S2059798324009276

CHiMP: deep-learning tools trained on protein crystallization micrographs to enable automation of experiments

A description is given of new deep-learning tools that analyse experimental micrographs of crystallization experiments to enable the automation of outcome classification, crystal detection and determination of locations to dispense compounds for fragment-based drug discovery at Diamond Light Source.

Anastasia I. Sotiropoulou et al.: Structural studies of β-glucosidase from the thermophilic bacterium Caldicellulosiruptor saccharolyticus #Biocatalysis #Glucosidases #CaldicellulosiruptorSaccharolyticus #IUCr https://journals.iucr.org/paper?S2059798324009252

Structural studies of β-glucosidase from the thermophilic bacterium Caldicellulosiruptor saccharolyticus

Crystal structures of a β-glucosidase from the thermophilic bacterium C. saccharolyticus (Bgl1) and its complex with glucose were determined at 1.47 and 1.95 Å resolution, respectively. Comparison of Bgl1 with sequence or structural homologues showed that Bgl1 is quite similar except for two regions, one of which seems to be a unique insertion of residues that is only present in Bgl1.

Gao, Ginn and Thorn: Robust and automatic beamstop shadow outlier rejection: combining crystallographic statistics with modern clustering under a semi-supervised learning strategy #Outliers #AUSPEX #IUCr https://journals.iucr.org/paper?S2059798324008519

Robust and automatic beamstop shadow outlier rejection: combining crystallographic statistics with modern clustering under a semi-supervised learning strategy

Beamstops and beamstop shadows can lead to erroneous reflection measurements in crystallographic diffraction experiments, which is a common problem in data processing. Here, a method is presented that combines crystallographic statistics with machine learning to robustly detect such reflections.

Kamel El Omari et al.: Utilizing anomalous signals for element identification in macromolecular crystallography #Crystallography #AnomalousScattering #ElementIdentification #IUCr https://journals.iucr.org/paper?S2059798324008659

Utilizing anomalous signals for element identification in macromolecular crystallography

This article examines the application of anomalous scattering for the identification of elements within crystal structures of macromolecules.

The role of post-translational modifications in influencing protein structure and function, and the frequency and representation of these modifications in the PDB, are examined #PostTranslationalModifications#ProteinDataBank#Glycosylationt.co/iocwcaTdCy

A MicroED structure of the MAL TIR-mediated MyD88 TIR higher-order assembly reveals a two-stranded arrangement of TIR domains similar to MAL TIR self-assemblies #MicroED#MyD88#TIRDomaint.co/K0Jt3tVITD

A new conformational state of NowGFP captured by orthorhombic crystal packing demonstrates a clear connection between crystal packing and alternative conformational states of proteins #FluorescentProteins#CrystalPolymorphism#ProteinCrystalPackingdoi.org/10.1107/S205...

News: We're excited to announce a recently published manuscript describing the Capsules technology used to deploy SBGrid and BioGrids software collections. Read more in Acta Crstallogr D Struct Biol special 7tth ICUR. Read more here:

Introduction of the Capsules environment to support further growth of the SBGrid structural biology software collection

The integration of Capsules within the SBGrid software-management platform marks a pivotal advancement in addressing the challenges of scientific software distribution, dependency management and…