5F2P

Crystal structure of the BRD9 bromodomain in complex with compound 3.

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	2013-04-10
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	70.924, 125.413, 29.525
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.040 - 1.800
R-factor	0.2042
Rwork	0.203
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hme
RMSD bond length	0.008
RMSD bond angle	0.800
Data scaling software	Aimless (0.1.29)
Refinement software	BUSTER-TNT (BUSTER 2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.040	27.040	1.970
High resolution limit [Å]	1.800	4.420	1.800
Rmerge	0.044	0.023	0.437
Rpim	0.020	0.010	0.196
Total number of observations	151496	12074	33679
Number of reflections	25190
<I/σ(I)>	20.3	57.5	3.3
Completeness [%]	99.7	99.5	99.5
Redundancy	6	6.4	5.7
CC(1/2)	0.999	1.000	0.973

Crystallization Conditions

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