3S92

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 2 2 21
Unit cell lengths	33.360, 38.020, 85.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.450 - 1.360
R-factor	0.1342
Rwork	0.131
R-free	0.18650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oo1
RMSD bond length	0.014
RMSD bond angle	1.642
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]	28.452	28.452	1.430
High resolution limit [Å]	1.360	4.300	1.360
Rmerge	0.068	0.021	0.730
Total number of observations		3586	15374
Number of reflections	24181
<I/σ(I)>	11.4	23.7	1.1
Completeness [%]	99.9	98.8	99.9
Redundancy	4.4	4.2	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG 3350, 0.2M (NH4)2Hcit, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K