4LRG

Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-07-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	36.044, 45.604, 78.581
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.440 - 2.210
R-factor	0.2298
Rwork	0.227
R-free	0.28790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.348
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0024)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.210	4.760	2.210
Rmerge	0.067	0.036	0.296
Number of reflections	6843
<I/σ(I)>	12.2
Completeness [%]	99.0	99.7	90.3
Redundancy	7	6.7	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	278	0.1M Bis-Tris pH 7.0, 150mM NaCl, 25% PEG3350. Cryo used: 23% Glycerol in well solution, temperature 278K, VAPOR DIFFUSION, SITTING DROP