6K05

Crystal structure of BRD2(BD1)with ligand BY27 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97849
Spacegroup name	C 1 2 1
Unit cell lengths	115.133, 55.735, 67.434
Unit cell angles	90.00, 94.33, 90.00

Refinement procedure

Resolution	45.381 - 1.935
R-factor	0.186
Rwork	0.185
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yek
RMSD bond length	0.007
RMSD bond angle	0.974
Data reduction software	HKL-3000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.381	2.005
High resolution limit [Å]	1.935	1.936
Rmerge	0.114	0.735
Rmeas	0.123	0.797
Rpim	0.047	0.306
Number of reflections	30866	2370
<I/σ(I)>	19.78
Completeness [%]	96.6
Redundancy	6.7
CC(1/2)	0.985	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25-30% PEG MME 5000, 0.2M ammonium sulfate, 0.1M MES pH 6.7