X-Ray Diffraction data from Bai1 TSR3 domain, source of 7R85 structure

native dataset, P4222 crystal form


X-Ray Diffraction data from Bai1 TSR3 domain, source of 7R84 structure

native dataset, P21 crystal form


X-Ray Diffraction data from Bai1-RTN4R complex, source of 7R86 structure

native dataset


X-Ray Diffraction data from Beta-galactosidase from Arthrobacter sp. C2-2, source of 1YQ2 structure

native data set


PDHc Core Scaffold structure from C. thermophilum

Structural model of the E3BP core, refined in a C2 symmetrized cryoEM map. E3BP showed a minimal fold, which is conserved, and can be found in various other E2 proteins from diverse acyl-transferases, including the 2-keto acid dehydrogenase family. Additionally, by fitting the structural models into an asymmetrically refined cryoEM map, we supply a structural model for the native core scaffold of the PDHc metabolon from C. thermophilum. Models were built and refined by COOT and PHENIX. To capture the transient interaction of lipoyl domain (LD) and the core structure during the transacetylase reaction, we docked the LDs of C. thermophilum, H. sapiens, and N. crassa to their respective core structure. HADDOCK parameter files are deposited to reproduce docking. The best docking solution of C. thermophilum was used to study the interaction by extensive MD simulations. Parameter files and results are also given, to reproduce these simulations.


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


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 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 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


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


Microcrystal Electron Diffraction data from VFAThiaGlu, source of 6PO6 structure

MicroED structure of a natural product VFAThiaGlu


Microcrystal Electron Diffraction data from GSNQNNF, source of 6CLC structure

1.01 Å MicroED structure of GSNQNNF at 0.27 e- / A^2


X-Ray Diffraction data from E. coli RssB, source of 7LCM structure

Receiver domain of RssB bound to beryllofluoride


2-Oxo-acid Dehydrogenase Complex component proteins from C. thermophilum

Structural models of the E1 and E2 proteins of Pyruvate Dehydrogenase Complex (PDHc), 2-Oxoglutarate Dehydrogenase (OGDHc), and Branched-Chain alpha-Keto Acid Dehydrogenase Complex (BCKDHc), E3BP of PDHc and E3, shared among all three complexes. In addition, a cif-file of E1, E2, E3BP, and E3 of PDHc modeled from cryoEM data is provided. Models were generated by homology modeling using MODELLER and refined using HADDOCK webserver.