6BOY

Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET6 PROTAC.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	115.406, 115.406, 588.143
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.793 - 3.330
R-factor	0.2014
Rwork	0.199
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bn7
RMSD bond length	0.002
RMSD bond angle	0.500
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]	49.793	3.490
High resolution limit [Å]	3.330	3.330
Rmerge	0.179	5.471
Rmeas	0.185	5.632
Rpim	0.044	1.334
Number of reflections	35541	4600
<I/σ(I)>	16.4	0.9
Completeness [%]	100.0	100
Redundancy	32.2	33.2
CC(1/2)	1.000	0.469

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% (v/v) Silver bullet D11 (0.25% w/v 2,6-Naphthalenedisulfonic acid disodium salt, 0.25% w/v 4-Aminobenzoic acid, 0.25% w/v 5-Sulfosalicylic acid dihydrate, 0.25% w/v Naphthalene-1,3,6-trisulfonic acid trisodium salt hydrate, 0.02 M HEPES sodium pH 6.8)