4E96

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1

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	2011-05-13
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	34.710, 46.710, 78.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.350 - 1.920
R-factor	0.2159
Rwork	0.213
R-free	0.28550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.016
RMSD bond angle	1.512
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]	23.355	19.572	2.010
High resolution limit [Å]	1.910	6.040	1.910
Rmerge	0.110	0.043	0.819
Total number of observations		1493	6852
Number of reflections	10412
<I/σ(I)>	8.8	9.5	0.9
Completeness [%]	99.5	97.1	99
Redundancy	4.6	4	4.6

Crystallization Conditions

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