6ZCI

Crystal structure of BRD4-BD1 in complex with NVS-BET-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.999
Spacegroup name	P 21 21 21
Unit cell lengths	38.615, 44.058, 80.552
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.976
R-factor	0.2179
Rwork	0.215
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.007
RMSD bond angle	0.780
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (3-OCT-2019))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.650	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.034
Number of reflections	8489	822
<I/σ(I)>	10.73
Completeness [%]	83.6
Redundancy	2
CC(1/2)	0.998	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	20% PEG 3350, 200 mM Sodium Malonate pH 5.0