3SVG

Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol 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	2011-02-09
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	37.660, 44.190, 77.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.950 - 1.680
R-factor	0.1776
Rwork	0.176
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.015
RMSD bond angle	1.552
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]	25.950	25.950	1.770
High resolution limit [Å]	1.680	5.310	1.680
Rmerge	0.067	0.026	0.580
Total number of observations		2264	8429
Number of reflections	15429
<I/σ(I)>	13.5	14.3	1.3
Completeness [%]	99.8	99	99
Redundancy	4.4	4.1	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M Na2SO4, 0.1M BTProp, 20% PEG 3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K