8E17

BRD4-D1 in complex with BET inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953724
Spacegroup name	P 21 21 21
Unit cell lengths	37.329, 44.435, 78.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.060 - 1.470
R-factor	0.1616
Rwork	0.160
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.006
RMSD bond angle	0.954
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.440	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.056	0.582
Rmeas	0.056
Rpim	0.015	0.150
Number of reflections	22681	1117
<I/σ(I)>	30.7
Completeness [%]	99.4
Redundancy	15.6
CC(1/2)	1.000	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	170 mM Sodium Acetate, 85 mM TRIS pH 8.5, 25% PEG 4000