Lab/Institutional Collections
Datasets

X-Ray Diffraction data from Human thrombin:tsetse thrombin inhibitor complex, source of 7PHX structure

Human thrombin:tsetse thrombin inhibitor complex, source of 7PHX structure

X-Ray Diffraction data from Protein tyrosine phosphatase 1B, source of 7RIN structure

Apo PTP1B by Native S-SAD at Room Temperature

X-Ray Diffraction data from Putative DNA repair helicase RadD, with ADP, at 2.03 Angstrom., source of 7R7J structure

Collected at APS on beamline LS-Cat D. 0-360 degrees rotation one degree frames. MARR 300 CCD.

Protein-protein structures

HADDOCK refined 3D structures from multiple datasets (BM5, MANY, DC, CAPRI), used for experiments in the DeepRank paper. 1.Renaud, N. et al. DeepRank: A deep learning framework for data mining 3D protein-protein interfaces. bioRxiv 2021.01.29.425727 (2021) doi:10.1101/2021.01.29.425727.

Microcrystal Electron Diffraction data from Tetragonal lysozyme, source of structure

MicroED data of tetragonal lysozyme collected from specimens prepared by Vitrobot and Preassis.

X-Ray Diffraction data from TrkA ECD complex with designed miniprotein ligand, source of 7N3T structure

native dataset

X-Ray Diffraction data from SARS-CoV-2 N protein RNA-binding domain bound to single-domain antibody B6, source of 7R98 structure

Native dataset

X-Ray Diffraction data from SARS-CoV-2 N protein RNA-binding domain bound to single-domain antibody C2, source of 7N0R structure

Process to 1.42 A

X-Ray Diffraction data from SARS-CoV-2 N protein C-terminal domain bound to single-domain antibody E2, source of 7N0I structure

Native dataset

X-Ray Diffraction data from Protein tyrosine phosphatase 1B, source of 7MM1 structure

PTP1B in complex with TCS401 by Native S-SAD at Room Temperature

X-Ray Diffraction data from S95A ClbP bound to monoolein, source of 7MDE structure

Data collected at the selenium edge of a single crystal of selenomethionine-substituted ClbP grown in a monoolein mesophase.

X-Ray Diffraction data from Wildtype ClbP inhibited by hexanoyl-D-asparagine boronic acid, source of 7MDC structure

Data collected from a single crystal of the wildtype ClbP peptidase covalently inhibited by a boronic acid and grown in a monopalmitolein mesophase.

X-Ray Diffraction data from S95A ClbP bound to acyl-D-asparagine product analog, source of 7MDF structure

Bromine edge data collected from two crystals of the ClbP peptidase grown in presence of a substrate analog and in a monopalmitolein mesophase.

X-Ray Diffraction data from IL23/IL23R/IL12Rb1 signaling complex, source of 6WDQ structure

native

X-Ray Diffraction data from Interleukin-12 recepter subunit beta-1, source of 6WDP structure

SeMet dataset

X-Ray Diffraction data from Interleukin-12 recepter subunit beta-1, source of 6WDP structure

Native dataset

X-Ray Diffraction data from V. polyspora Hop1 PHD-WHD, source of 7M0P structure

Zinc anomalous SAD dataset for V. polyspora Hop1 PHD-WHD domain

Dataset of TCR-pMHC docked models

This dataset comprises bound TCR-pMHC models for 44 TCR docking benchmark cases. These models were produced using four docking platforms - ClusPro, HADDOCK, LightDock and ZDOCK - as a comparative study of docking software performance in the context of TCR-pMHC modelling. Each docking case was provided to the software platforms along with varying levels of detail about the binding interface in the form of four docking scenarios, to assess how effectively each platform made use of this additional information to improve modeling accuracy. A manuscript reporting these results has been submitted for publication.

X-Ray Diffraction data from Extracellular domain of mouse NKR-P1A, source of 3M9Z structure

native data set

X-Ray Diffraction data from Dihydrofolate reductase, source of 7LVC structure

E. coli DHFR by Native Mn,P,S-SAD at Room Temperature