3U5J

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

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	2010-05-26
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	37.300, 44.210, 78.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.320 - 1.600
R-factor	0.1476
Rwork	0.146
R-free	0.17720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.015
RMSD bond angle	1.538
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]	29.322	29.322	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.056	0.034	0.225
Total number of observations		3842	12756
Number of reflections	17472
<I/σ(I)>	20.7	9.6	3.4
Completeness [%]	98.6	99.6	95.3
Redundancy	6.3	5.9	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.2M Na2SO4, 0.1M BTProp pH 6.5, 20% PEG3350, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K