8WIU

Bromodomain and Extra-terminal Domain (BET) BRD4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-21
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	33.879, 47.225, 78.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.020 - 1.400
R-factor	0.2132
Rwork	0.211
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.930
Data scaling software	Aimless
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.000	1.470
High resolution limit [Å]	1.400	1.400
Rmerge	0.082	0.469
Rmeas	0.086	0.502
Rpim	0.024	0.173
Total number of observations		23505
Number of reflections	46705	3036
<I/σ(I)>	14.4	2.7
Completeness [%]	97.5
Redundancy	11.7	7.7
CC(1/2)	0.999	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium acetate, 0.1 M BIS-TRIS pH 5.5, 18-28% w/v Polyethylene glycol 3,350