6BN8

Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET55 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	2017-02-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97919
Spacegroup name	P 65 2 2
Unit cell lengths	115.204, 115.204, 597.135
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	99.770 - 3.990
R-factor	0.290770625804
Rwork	0.289
R-free	0.33345
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bn7
RMSD bond length	0.002
RMSD bond angle	0.458
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	149.280	4.310
High resolution limit [Å]	3.990	3.990
Rmerge	0.280	2.227
Rmeas	0.296	2.367
Rpim	0.096	0.799
Number of reflections	21315	4219
<I/σ(I)>	7.9	1.1
Completeness [%]	100.0	100
Redundancy	17	16.1
CC(1/2)	0.991	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	9% PEG20K, 18% PEG MME 550, 0.09M BICINE pH8.5, 9% Silver bullet G4 (0.16% w/v 3-Indolebutyric acid, 0.16% w/v Hexadecanedioic acid, 0.16% w/v Oxamic acid, 0.16% w/v Pyromellitic acid, 0.16% w/v Sebacic acid, 0.16% w/v Suberic acid, 0.02 M HEPES sodium pH 6.8)