7Z6L

Crystal structure of PROTAC 5 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 I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	47.308, 86.808, 59.261
Unit cell angles	90.00, 98.90, 90.00

Refinement procedure

Resolution	48.540 - 2.240
R-factor	0.191
Rwork	0.189
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t35
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.540	48.540	2.380
High resolution limit [Å]	2.240	6.680	2.240
Rmerge	0.123	0.068	0.811
Rmeas	0.134	0.074	0.890
Total number of observations	146056
Number of reflections	22540	885	3536
<I/σ(I)>	10.41	25.58	2.15
Completeness [%]	99.3	99.1	96.7
Redundancy	6.48	6.049	6.112
CC(1/2)	0.996	0.996	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	33% (v/v) glycerol ethoxylate, 0.2 M ammonium chloride, 0.1 M HEPES, pH 7.5