4UIV

BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Collection date	2014-11-16
Spacegroup name	P 1
Unit cell lengths	24.682, 33.836, 39.542
Unit cell angles	68.09, 73.70, 73.35

Refinement procedure

Resolution	28.220 - 1.720
R-factor	0.14029
Rwork	0.139
R-free	0.17337
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.642
Data reduction software	XDS
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.220	1.820
High resolution limit [Å]	1.720	1.720
Rmerge	0.020	0.060
Number of reflections	10790
<I/σ(I)>	28.1	1.8
Completeness [%]	91.5	83
Redundancy	2.1	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	277	0.1M MORPHEUS BUFFER PH 6.5, 30% MORPHEUS_EDO_P8K,0.1M MORPHEUS AMINO ACIDS 4C