6DDJ

Crystal Structure of the human BRD2 BD2 bromodimain in complex 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	2017-12-12
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	52.357, 72.328, 32.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.004 - 1.050
R-factor	0.116
Rwork	0.116
R-free	0.12920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ig6
RMSD bond length	0.009
RMSD bond angle	1.047
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]	1.049	2.650	1.050
Rmerge	0.077	0.050	0.573
Rmeas	0.080	0.052	0.612
Rpim	0.022	0.015	0.210
Number of reflections	56564	3818	3341
<I/σ(I)>	38.7
Completeness [%]	98.2	98.5	93.7
Redundancy	13	12.8	7.5
CC(1/2)		0.998	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	HEHPES, PEG3000