22HA

The crystal structure of BRD4-BD1 in complex with inhibitor C2

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 2
Unit cell lengths	39.892, 110.139, 30.217
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.510 - 2.100
R-factor	0.1838
Rwork	0.181
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.959
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.070	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	8070	531
<I/σ(I)>	24.4
Completeness [%]	97.4
Redundancy	9.2
CC(1/2)	0.999	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium sulphate, 0.2 M Sodium chloride, 0.1 M Tris (pH 8.0), 22 % w/v PEG 3,350