Computational protocol: BET inhibition as a new strategy for the treatment of gastric cancer

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[…] Complex crystal was cryo-protected using the well solution supplemented with additional 20% ethylene glycol and was flash frozen in liquid nitrogen. Data was collected at Diamond Light Source beamline I04 at a wavelength of 0.9795 Å. Indexing and integration was carried out using XDS [] and scaling was performed with AIMLESS []. Initial phases were calculated by molecular replacement with PHASER [] using the apo template structure 2OSS.pdb. Unique and initial solutions were improved in a total of 50 cycles of automated protein chain tracing starting from existing model and computed using ARP/wARP []. Further manual building with COOT [] and refinement against maximum likelihood target using REFMAC5 []. Thermal motions were analysed using TLSMD and hydrogen atoms were included in late refinement cycles. GRADE [] was used to generate compound coordinates and cif files. All model validations were carried out using MolProbity []. Data collection and refinement statistics are compiled in The models and structure factors have been deposited with PDB accession codes: 5FBX.pdb […]

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