3U5K

Crystal Structure of the first bromodomain of human BRD4 in complex with Midazolam

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	2010-09-25
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 31
Unit cell lengths	89.550, 89.550, 64.411
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.680 - 1.800
R-factor	0.2116
Rwork	0.210
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.016
RMSD bond angle	1.640
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]	26.680	26.145	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.102	0.071	0.522
Total number of observations		8414	21952
Number of reflections	51230
<I/σ(I)>	7.8	7.8	1.5
Completeness [%]	95.7	98.7	83.9
Redundancy	4.1	5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	0.1M MES pH 5.5, 0.1M MgCl, 15% PEG 6000, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K