6HAY

Crystal structure of PROTAC 1 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	79.725, 117.260, 121.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.330 - 2.240
R-factor	0.193
Rwork	0.192
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t35 4qy4
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS (Jun 1, 2017)
Data scaling software	XSCALE (Jun 1, 2017)
Phasing software	PHASER (2.4.0)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.330	2.370
High resolution limit [Å]	2.240	2.240
Rmerge	0.081	0.851
Rmeas	0.088	0.919
Number of reflections	105978	16832
<I/σ(I)>	16.1	2
Completeness [%]	99.6	97.9
Redundancy	6.97	6.94
CC(1/2)	0.999	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.75	277	18% (w/v) PEG 3350, 0.2 M sodium formate, 0.1 M HEPES, pH 7.75