4HBX

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	2012-02-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	43.480, 48.370, 61.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.910 - 1.620
R-factor	0.1791
Rwork	0.177
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.015
RMSD bond angle	1.594
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]	37.910	24.978	1.710
High resolution limit [Å]	1.620	5.120	1.620
Rmerge	0.068	0.038	0.572
Total number of observations		2404	9358
Number of reflections	16951
<I/σ(I)>	11.6	5.5	1.3
Completeness [%]	99.9	98.6	99.8
Redundancy	4.4	4	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2M KSCN, 0.1M BTProp pH 7.5, 20% PEG3350, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K