9F1M

First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45

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)	0.9405
Spacegroup name	P 1 21 1
Unit cell lengths	72.396, 48.683, 73.000
Unit cell angles	90.00, 109.43, 90.00

Refinement procedure

Resolution	68.843 - 1.900
R-factor	0.198111700066
Rwork	0.196
R-free	0.23677
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.924
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]	68.843	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.088	0.931
Rpim	0.036	0.387
Number of reflections	37837	2429
<I/σ(I)>	12	2
Completeness [%]	99.3
Redundancy	7.1
CC(1/2)	0.999	0.673

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 45 Crystallization condition: 24% PEG 3350, 0.3 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.5.