32SN

CRYSTAL STRUCTURE OF BRD4-BD1 IN COMPLEX WITH COMPOUND 13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-17
Detector	BRUKER SMART 6000
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	34.000, 46.800, 77.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.100
R-factor	0.2243
Rwork	0.222
R-free	0.28350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	PROTEUM PLUS
Data scaling software	PROTEUM PLUS
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.093	0.260
Number of reflections	7290	413
<I/σ(I)>	11.98	2.55
Completeness [%]	81.6
Redundancy	4.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	37 % PEG 3350, 0.2 M sodium malonate, 0.01 M HEPES pH 7.0