Computational protocol: Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand

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Protocol publication

[…] X-ray diffraction data for all the crystals were measured at beam line ID31 at the Argonne Photon Source. The data were processed with Mosflm [] in case of the RORγ518-BIO592-EBI96 ternary complex and with HKL2000 [] in the case of the Actinase E treated aeRORγ518/BIO399 complex. For both datasets, PDB ID: 3LOL [] was used as the search model, and the molecular replacement solutions were determined using MOLREP []. The refinement was carried out using Refmac5 [] and model building was carried out in Coot []. The data processing and refinement statistics are provided in Additional file .RORγ518-BIO592-EBI96 ternary complex:The data for the ternary complex were measured to 2.63 Å. It crystallized in a P21 space group with four molecules of the ternary complex in the asymmetric unit. The final model was refined to a Rcryst of 19.9 % and Rfree of 25.5 %.aeRORγ518/BIO399 complex:Diffraction data for the aeRORγ518-BIO399 complex were measured to 2.35 Å. It crystallized in C2 space group with two molecules in the asymmetric unit. The final model was refined to a Rcryst of 21.1 % and Rfree of 26.3 %. […]

Pipeline specifications

Software tools iMosflm, Molrep, REFMAC5, Coot
Applications Small-angle scattering, Protein structure analysis
Organisms Dipturus trachyderma
Diseases Arthritis, Rheumatoid, Autoimmune Diseases, Multiple Sclerosis, Inflammatory Bowel Diseases