3SVF

Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-06-26
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	43.560, 48.980, 60.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.640 - 1.975
R-factor	0.1791
Rwork	0.177
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.016
RMSD bond angle	1.526
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.641	28.641	2.080
High resolution limit [Å]	1.975	6.250	1.975
Rmerge	0.185	0.065	0.745
Total number of observations		1969	6720
Number of reflections	9376
<I/σ(I)>	7.5	10.3	1
Completeness [%]	98.8	97.9	96.4
Redundancy	6.5	5.8	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M Na(OAc), 0.1M BTProp, 20% PEG3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K