5DW1

X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 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	2011-06-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 1
Unit cell lengths	56.289, 57.318, 62.033
Unit cell angles	62.09, 72.08, 66.08

Refinement procedure

Resolution	50.000 - 1.550
R-factor	0.1607
Rwork	0.159
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.213
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.040	0.029	0.426
Rmeas	0.056	0.041	0.602
Rpim	0.040	0.029	0.426
Total number of observations	165868
Number of reflections	85026
<I/σ(I)>	14.2
Completeness [%]	95.0	90.4	93.6
Redundancy	2	1.9	2
CC(1/2)		0.994	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.6 M sodium malonate