4UIT

BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-2-(4- methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Collection date	2012-09-19
Spacegroup name	P 1
Unit cell lengths	24.700, 34.110, 39.680
Unit cell angles	70.26, 73.80, 74.24

Refinement procedure

Resolution	36.540 - 1.300
R-factor	0.15331
Rwork	0.152
R-free	0.17300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.007
RMSD bond angle	1.122
Data scaling software	SCALA
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.540	1.370
High resolution limit [Å]	1.300	1.300
Rmerge	0.030	0.050
Number of reflections	23127
<I/σ(I)>	19.4	12.7
Completeness [%]	81.9	51.8
Redundancy	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			293	0.2M ZNAC, 20% PEG3350 20C