6G0F

BRD4 (BD1) in complex with docking-derived ligand

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	2016-11-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.919740
Spacegroup name	P 21 21 21
Unit cell lengths	37.529, 44.329, 78.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.258 - 1.618
R-factor	0.1866
Rwork	0.184
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.008
RMSD bond angle	1.117
Data reduction software	XDS (1.11.2016)
Data scaling software	XSCALE (1.11.2016)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.258	39.258	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.069	0.033	0.503
Rmeas	0.072	0.034	0.536
Number of reflections	17912	243	1315
<I/σ(I)>	19.45	53.58	2.92
Completeness [%]	99.9	100	99.7
Redundancy	12.43

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	1.6 M Tri-sodium citrate pH 6.5, cryo protection: 20% ethylene glycol