4OGJ

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor TG-101348

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	2013-02-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	42.163, 59.412, 111.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.560 - 1.650
R-factor	0.1519
Rwork	0.150
R-free	0.18170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.015
RMSD bond angle	1.765
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.561	19.561	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.051	0.028	0.271
Total number of observations		5194	17555
Number of reflections	34360
<I/σ(I)>	17.9	16.7	2.9
Completeness [%]	99.3	98.1	96.5
Redundancy	4.5	4.3	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.20 M sodium potassium tartrate, 0.1 M Bis-Tris propane, pH 7.5, 20.0% PEG3350, 10% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 277K