4UIW

BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-ethyl-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
Temperature [K]	100
Collection date	2014-01-29
Spacegroup name	P 1
Unit cell lengths	24.689, 33.918, 39.578
Unit cell angles	68.84, 73.76, 73.83

Refinement procedure

Resolution	31.000 - 1.730
R-factor	0.13681
Rwork	0.135
R-free	0.17951
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.016
RMSD bond angle	1.609
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.000	1.830
High resolution limit [Å]	1.730	1.730
Rmerge	0.020	0.070
Number of reflections	10779
<I/σ(I)>	26.1	7.6
Completeness [%]	92.1	85.3
Redundancy	2.2	1.9

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 AT 4C