3S91

Crystal Structure of the first bromodomain of human BRD3 in complex with the inhibitor JQ1

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	2010-04-14
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5
Spacegroup name	P 65 2 2
Unit cell lengths	86.560, 86.560, 76.891
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.740 - 2.060
R-factor	0.1968
Rwork	0.195
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nxb
RMSD bond length	0.016
RMSD bond angle	1.626
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]	28.743	28.743	2.170
High resolution limit [Å]	2.060	6.510	2.060
Rmerge	0.097	0.020	0.809
Total number of observations		2014	8020
Number of reflections	11011
<I/σ(I)>	13.2	31.2	1
Completeness [%]	99.9	98.9	99.9
Redundancy	5.6	4.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	14% isopropanol, 0.14M CaCl2, 30% glycerol, 0.7M acetate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K