Computational protocol: An Unexpected Mode Of Binding Defines BMS948 as A Full Retinoic Acid Receptor β (RARβ, NR1B2) Selective Agonist

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Protocol publication

[…] Native data were collected from crystals cryoprotected with 30% glycerol on the BM30A and ID14-2 beamlines at the European Synchrotron Radiation Facility, Grenoble, France. Data were processed and scaled using XDS and XSCALE []. Crystals belong to space group P212121 for all complexes. Structures were solved by molecular replacement method using PHENIX (phenix.automr) [], and refinement and rebuilding were performed with COOT [], PHENIX (phenix.refine) [] and REFMAC [] from the CCP4 suite []. Data collection and refinement statistics are summarized in Supporting Information. Figures were prepared with PyMOL (http://pymol.org/). […]

Pipeline specifications

Software tools XDS, PHENIX, Coot, CCP4, PyMOL
Applications Small-angle scattering, Protein structure analysis
Diseases Neoplasms