6Y7I

Structure of the BRD9 bromodomain and compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-09-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 1 21 1
Unit cell lengths	58.139, 38.380, 60.839
Unit cell angles	90.00, 107.13, 90.00

Refinement procedure

Resolution	58.140 - 1.600
R-factor	0.1816
Rwork	0.180
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mq1
RMSD bond length	0.020
RMSD bond angle	1.902
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.140	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.053	0.415
Rmeas	0.064	0.504
Rpim	0.036	0.281
Total number of observations	96900
Number of reflections	33726	1614
<I/σ(I)>	8.5
Completeness [%]	98.8	98.3
Redundancy	2.9	2.9
CC(1/2)	0.998	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	277	20% PEG3350, 10% ethylene glycol, 0.1M bis-tris-propane pH 6.5, 0.02M sodium/potassium phosphate