4NR8

Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-07-07
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54180
Spacegroup name	P 21 21 21
Unit cell lengths	39.052, 50.755, 58.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.550 - 1.635
R-factor	0.2147
Rwork	0.213
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.016
RMSD bond angle	1.684
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.550	19.550	1.720
High resolution limit [Å]	1.630	5.170	1.630
Rmerge	0.110	0.050	0.570
Number of reflections	14304
<I/σ(I)>	11.6	22.8	2
Completeness [%]	95.9	97.4	95.9
Redundancy	4	3.8	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M NaI, 0.1M BTProp pH 8.5, 20.0% PEG 3350, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K