4C66

Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-19
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	35.464, 44.664, 78.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.670 - 1.870
R-factor	0.21964
Rwork	0.217
R-free	0.26561
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.379
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.670	1.970
High resolution limit [Å]	1.870	1.870
Rmerge	0.110	0.390
Number of reflections	18392
<I/σ(I)>	9.6	3.9
Completeness [%]	99.6	99.7
Redundancy	5.6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				1M LICL, 0.1M NAAC (UNBUFFERED), 30% PEG6000