5T35

The PROTAC MZ1 in complex with the second bromodomain of Brd4 and pVHL:ElonginC:ElonginB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 32
Unit cell lengths	102.306, 102.306, 144.329
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.210 - 2.700
R-factor	0.2067
Rwork	0.205
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1VCB and 2OUO
RMSD bond length	0.007
RMSD bond angle	1.144
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.210	48.210	2.790
High resolution limit [Å]	2.700	10.460	2.700
Rmerge	0.079	0.020	0.660
Number of reflections	46323
<I/σ(I)>	14.7		2.1
Completeness [%]	99.7	97.9	99.3
Redundancy	4.2	4.1	3.7
CC(1/2)	0.998	1.000	0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	293	PEG 8000, Sodium citrate