6DB0

N-Terminal 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	PIXEL
Collection date	2018-02-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	114.316, 55.796, 68.363
Unit cell angles	90.00, 94.58, 90.00

Refinement procedure

Resolution	31.398 - 1.700
R-factor	0.1652
Rwork	0.164
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uyh
RMSD bond length	0.008
RMSD bond angle	0.881
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	1.740
High resolution limit [Å]	1.700	4.280	1.700
Rmerge	0.075	0.047	0.724
Rmeas	0.088	0.054	0.846
Rpim	0.044	0.026	0.429
Total number of observations	181584
Number of reflections	46199	2974	2868
<I/σ(I)>	9.1
Completeness [%]	97.7	97.5	98.4
Redundancy	3.9	4	4
CC(1/2)		0.994	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	PEG 3350, ammonium sulfate, HEPES