8B5H

C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-11
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	71.829, 52.503, 32.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.060 - 1.603
Rwork	0.157
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house
RMSD bond length	0.003
RMSD bond angle	1.166
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.060	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.020	0.075
Number of reflections	15964	1869
<I/σ(I)>	42.1	14
Completeness [%]	96.7	79.9
Redundancy	5.2	3.5
CC(1/2)	0.999	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% PEG 300, 0.1M MES buffer pH6.5