6DBC

Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-26
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	52.394, 72.186, 31.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.723 - 1.050
R-factor	0.1277
Rwork	0.128
R-free	0.13210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ig6
RMSD bond length	0.005
RMSD bond angle	0.895
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.070
High resolution limit [Å]	1.050	2.650	1.050
Rmerge	0.084	0.063	0.630
Rmeas	0.087	0.065	0.668
Rpim	0.024	0.018	0.216
Number of reflections	57487	3852	3482
<I/σ(I)>	35.6
Completeness [%]	99.8	99.5	97.9
Redundancy	13.2	12.7	8.8
CC(1/2)		0.997	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	PEG 3350, Potassium thicyanate