8IBQ

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)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	34.198, 47.155, 78.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.480 - 1.450
R-factor	0.226
Rwork	0.224
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.046
Data reduction software	HKL-3000 (7.21)
Data scaling software	HKL-3000 (7.21)
Phasing software	PHASER (2.7.0)
Refinement software	PHENIX (1.19.)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.080	1.530
High resolution limit [Å]	1.450	1.450
Rmerge	0.061	0.470
Rmeas	0.064	0.499
Rpim	0.018	0.163
Total number of observations		30347
Number of reflections	43187	3342
<I/σ(I)>	17	2.8
Completeness [%]	99.5
Redundancy	12.1	9.1
CC(1/2)	0.999	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	3.6M Naformate 10% glycerol