6BN9

Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET70 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	2017-03-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97923
Spacegroup name	P 65 2 2
Unit cell lengths	117.604, 117.604, 597.157
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	100.398 - 4.382
R-factor	0.2765
Rwork	0.275
R-free	0.30130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bn7
RMSD bond length	0.002
RMSD bond angle	0.469
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX ((1.12_2829))
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	149.290	4.900
High resolution limit [Å]	4.380	4.380
Rmerge	0.349	3.276
Rmeas	0.357	3.358
Rpim	0.078	0.731
Number of reflections	16880	4585
<I/σ(I)>	8.5	1.4
Completeness [%]	99.7	98.8
Redundancy	36.9	36.7
CC(1/2)	1.000	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	10% (w/v) PEG20K, 20% (v/v) PEG MME 550, 0.1M BICINE pH8.5, Silver Bullet F2 (0.2% w/v D-Fructose 1,6-bisphosphate trisodium salt hydrate, 0.2% w/v Glycerol phosphate disodium salt hydrate, 0.2% w/v L-O-Phosphoserine, 0.2% w/v O-Phospho-L-tyrosine, 0.2% w/v Phytic acid sodium salt hydrate, 0.02 M HEPES sodium pH 6.8)