6K04

Crystal structure of BRD2(BD2)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	2019-03-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	P 2 21 21
Unit cell lengths	31.835, 52.424, 71.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.234 - 1.251
R-factor	0.169
Rwork	0.168
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dvv
RMSD bond length	0.006
RMSD bond angle	1.019
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]	42.234	1.296
High resolution limit [Å]	1.251	1.251
Rmerge	0.070	0.327
Rmeas	0.073	0.340
Rpim	0.021	0.094
Number of reflections	33653	3239
<I/σ(I)>	34.96	55.29
Completeness [%]	99.8
Redundancy	6.6	12.6
CC(1/2)	0.992	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2M ammonium sulfate, 25% PEG 4000