4HBV

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	2011-12-17
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	35.690, 46.400, 76.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.370 - 1.630
R-factor	0.2064
Rwork	0.205
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.016
RMSD bond angle	1.621
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]	32.370	29.599	1.720
High resolution limit [Å]	1.630	5.150	1.630
Rmerge	0.066	0.071	0.354
Total number of observations		2312	5477
Number of reflections	15933
<I/σ(I)>	12.4	3.5	2.2
Completeness [%]	96.6	99.6	85.7
Redundancy	3.9	3.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.2M NaNO3, 0.1M BTProp pH 6.5, 20% PEG3350, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K