4J1P

X-ray crystal structure of bromodomain 2 of human brd2 in complex with rvx208 to 1.08 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	C 2 2 21
Unit cell lengths	51.100, 66.350, 75.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.560 - 1.080
R-factor	0.1295
Rwork	0.128
R-free	0.15920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oni
RMSD bond length	0.027
RMSD bond angle	2.402
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.120
High resolution limit [Å]	1.080	2.330	1.080
Rmerge	0.043	0.030	0.388
Number of reflections	55428
<I/σ(I)>	10.3
Completeness [%]	99.6	96.2	99.9
Redundancy	4.6	4.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	298	25% (w/v) PEG 1500, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 298K