9F1J

First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 14

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	38.881, 50.473, 58.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.214 - 1.130
R-factor	0.159129533173
Rwork	0.158
R-free	0.18499
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.880	1.150
High resolution limit [Å]	1.130	1.130
Rmerge	0.059	0.694
Number of reflections	43620	2020
<I/σ(I)>	16.9	3.2
Completeness [%]	99.4
Redundancy	9.4
CC(1/2)	0.999	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Protein solution:10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM degrader 14. Crystallization condition: 25% PEG 3350, 0.25 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.2.