6BN7

Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET23 PROTAC.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97910
Spacegroup name	P 65 2 2
Unit cell lengths	115.571, 115.571, 596.315
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.868 - 3.501
R-factor	0.2143
Rwork	0.212
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf 5fqd
RMSD bond length	0.007
RMSD bond angle	0.481
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.870	3.680
High resolution limit [Å]	3.490	3.490
Rmerge	0.128	3.561
Rmeas	0.140	3.924
Rpim	0.055	1.173
Number of reflections	31460	4335
<I/σ(I)>	11.4	0.7
Completeness [%]	99.5	97.3
Redundancy	11.4	10.5
CC(1/2)	0.999	0.328

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	9% (w/v) PEG20K, 18% (v/v) PEG MME 550, 0.09M BICINE pH8.5, 9% Silver bullet B5 (0.33% w/v 2,7-Naphthalenedisulfonic acid disodium salt, 0.33% w/v Azelaic acid, 0.33% w/v trans-Cinnamic acid, 0.02 M HEPES sodium pH 6.8)