4OGI

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor BI-2536

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	2013-02-04
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	42.243, 59.640, 115.345
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.620 - 1.730
R-factor	0.1775
Rwork	0.176
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.015
RMSD bond angle	1.645
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]	19.620	19.620	1.820
High resolution limit [Å]	1.730	5.470	1.730
Rmerge	0.094	0.031	0.772
Total number of observations		4704	20168
Number of reflections	31157
<I/σ(I)>	11.9	18.8	0.6
Completeness [%]	99.7	97.4	99.5
Redundancy	4.6	4.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2 M potassium citrate, 0.1 M Bis-Tris propane, pH 8.5, 20.0% PEG3350, 10% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 277K