4HBY

Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin 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	2012-02-11
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	43.700, 48.470, 61.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.030 - 1.590
R-factor	0.1876
Rwork	0.185
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.015
RMSD bond angle	1.641
Data reduction software	MOSFLM
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]	38.030	35.591	1.670
High resolution limit [Å]	1.585	5.010	1.590
Rmerge	0.099	0.070	0.654
Total number of observations		2809	11784
Number of reflections	18169
<I/σ(I)>	8.5	7.3	1.2
Completeness [%]	99.3	99.6	98.3
Redundancy	4.6	4.3	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2M KSCN, 20% PEG3350, 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K