9F1N

First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 46

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-01
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	71.913, 48.912, 73.043
Unit cell angles	90.00, 109.12, 90.00

Refinement procedure

Resolution	42.023 - 1.710
R-factor	0.196060877397
Rwork	0.194
R-free	0.23207
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.876
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.010	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.074	0.941
Rpim	0.030	0.385
Number of reflections	51876	2748
<I/σ(I)>	13.2	1.9
Completeness [%]	99.5
Redundancy	7
CC(1/2)	0.999	0.710

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, 2 mM degrader 46 Crystallization condition: 25% PEG 3350, 0.3 M sodium malonate pH 7, 10% ethylene glycol, 0.1 M bis-tris propane pH 8.5.