5DW2

X-ray crystal structure of human BRD4(BD1) in complex with RVX297 to 1.12 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	37.279, 44.656, 78.015
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.010 - 1.120
R-factor	0.1243
Rwork	0.123
R-free	0.15130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.032
RMSD bond angle	2.679
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.160
High resolution limit [Å]	1.120	2.410	1.120
Rmerge	0.055	0.028	0.458
Rmeas	0.061	0.031	0.508
Rpim	0.026	0.013	0.216
Total number of observations	273685
Number of reflections	50572
<I/σ(I)>	8.3
Completeness [%]	99.4	99.7	98.6
Redundancy	5.4	5.4	5.3
CC(1/2)		0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	298	30% PEG2000 MME, 0.1 M potassium thiocyanate