9F1L

First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 35

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 EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	56.788, 43.881, 56.333
Unit cell angles	90.00, 102.21, 90.00

Refinement procedure

Resolution	34.423 - 1.300
R-factor	0.157905667801
Rwork	0.157
R-free	0.18215
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.766
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]	34.423	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.034	0.822
Number of reflections	33423	1660
<I/σ(I)>	23.3	2.1
Completeness [%]	100.0
Redundancy	6.6
CC(1/2)	1.000	0.893

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 35. Crystallization condition: 25% PEG 3350, 0.2 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.9.