6DDI

Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	118.010, 55.851, 66.613
Unit cell angles	90.00, 94.17, 90.00

Refinement procedure

Resolution	32.103 - 1.500
R-factor	0.1459
Rwork	0.145
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uyh
RMSD bond length	0.008
RMSD bond angle	0.977
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	1.530
High resolution limit [Å]	1.497	3.780	1.500
Rmerge	0.046	0.024	0.644
Rmeas	0.049	0.026	0.699
Rpim	0.018	0.009	0.269
Number of reflections	68247	4484	4249
<I/σ(I)>	49.4
Completeness [%]	98.0	99.9	97.9
Redundancy	7	7.4	6.6
CC(1/2)		1.000	0.826

Crystallization Conditions

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