4HBW

Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline 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	2010-11-03
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	36.650, 46.020, 77.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.600 - 1.690
R-factor	0.1769
Rwork	0.174
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.015
RMSD bond angle	1.575
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.600	29.599	1.780
High resolution limit [Å]	1.685	5.330	1.680
Rmerge	0.097	0.071	0.592
Total number of observations		2302	9518
Number of reflections	15402
<I/σ(I)>	9.1	6	1.3
Completeness [%]	100.0	99.5	100
Redundancy	4.5	4.1	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.20M K3(cit), 0.1M BTProp pH 8.5, 20.0% PEG 3350, 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K