4NQM

Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine 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	2011-10-21
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54180
Spacegroup name	P 21 21 21
Unit cell lengths	45.510, 46.570, 62.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.860 - 1.580
R-factor	0.1696
Rwork	0.168
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.666
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.860	28.860	1.660
High resolution limit [Å]	1.580	4.980	1.580
Rmerge	0.049	0.026	0.439
Number of reflections	18694
<I/σ(I)>	15.7	36.4	2
Completeness [%]	98.7	99.5	98.7
Redundancy	3.9	3.7	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.1M SPG pH 8.0, 60.0% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 277K