5F1L

Crystal structure of the bromodomain of BRD9 in complex with compound 9.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-08
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	70.308, 125.165, 30.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.880 - 2.300
R-factor	0.1926
Rwork	0.192
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hme
RMSD bond length	0.009
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	125.170	125.170	2.540
High resolution limit [Å]	2.270	5.080	2.270
Rmerge	0.046	0.021	1.134
Rpim	0.020	0.009	0.474
Total number of observations	79569	7396	22814
Number of reflections	12714
<I/σ(I)>	24.7	66.7	3.2
Completeness [%]	98.9	99.5	98.3
Redundancy	6.3	5.9	6.5
CC(1/2)	0.999	0.999	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	277	glycerol ethoxylate, Tris