9VCZ

The crystal structure of BRD4-BD1 in complex with inhibitor 39b

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	37.667, 43.829, 77.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.840 - 1.500
R-factor	0.1764
Rwork	0.174
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.842
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]	38.840	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	21082	979
<I/σ(I)>	31.2
Completeness [%]	99.1
Redundancy	10.3
CC(1/2)	0.999	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2M potassium tartrate, 20%PEG3350, 0.1M Bis Tris, pH7.0