6XV7

CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	32.023, 47.544, 78.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.730 - 1.668
R-factor	0.1733
Rwork	0.172
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6oss
RMSD bond length	0.008
RMSD bond angle	0.840
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.730	1.750
High resolution limit [Å]	1.670	1.670
Number of reflections	12909	645
<I/σ(I)>	14.9
Completeness [%]	90.1
Redundancy	5.6
CC(1/2)	0.992	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	29 % PEG 3350, 0.2 M disodium malonate, 0.1 M HEPES