6Z7M

N-TERMINAL BROMODOMAIN OF HUMAN BRD4 (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 21
Unit cell lengths	43.430, 48.980, 61.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.657 - 1.260
Rwork	0.196
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house structure
RMSD bond length	0.003
RMSD bond angle	1.159
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.660	1.290
High resolution limit [Å]	1.260	1.260
Rmerge	0.043	0.551
Number of reflections	35636	2463
<I/σ(I)>	27.4	2.5
Completeness [%]	99.1	95.5
Redundancy	6.2
CC(1/2)	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1M Hepes pH 7.0, 5% MgCl2, 20% PEG6K