5VBP

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	42.125, 59.452, 115.244
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.853 - 1.830
Rwork	0.143
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o74
RMSD bond length	0.012
RMSD bond angle	1.321
Data reduction software	HKL
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.860
High resolution limit [Å]	1.830	4.940	1.830
Rmerge	0.083	0.039	0.343
Rmeas	0.095	0.045	0.391
Rpim	0.045	0.022	0.185
Number of reflections	26316
<I/σ(I)>	7.1
Completeness [%]	99.9	99.8	99.9
Redundancy	4.4	4.1	4.3
CC(1/2)		0.998	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM RO3280