7KHH

Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.07822
Spacegroup name	P 31 2 1
Unit cell lengths	78.979, 78.979, 195.399
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.380 - 2.281
R-factor	0.1801
Rwork	0.178
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t35
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.398	2.475
High resolution limit [Å]	2.278	2.278
Rmerge	0.174	1.790
Rpim	0.040	0.499
Number of reflections	478991	16514
<I/σ(I)>	15.3
Completeness [%]	92.7	71.1
Redundancy	19.7	13.6
CC(1/2)	0.998	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8	291	18% w/v PEG 8K, 10% v/v PEG 200, 0.1 M BIS-TRIS propane pH 9.0