9F1K

First bromodomain of BRD4 in complex with ISOX-DUAL based inhibitor 30

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	P 21 21 21
Unit cell lengths	38.997, 50.706, 59.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.700 - 1.610
R-factor	0.173608159233
Rwork	0.171
R-free	0.21511
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.808
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]	39.000	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.041	0.786
Number of reflections	15948	813
<I/σ(I)>	20.9	2.3
Completeness [%]	100.0
Redundancy	6.4
CC(1/2)	1.000	0.841

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 inhibitor 30. Crystallization condition: 25% PEG 3350, 0.3 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.5.