8BDI

VCB in complex with compound 32

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9997
Spacegroup name	P 41 2 2
Unit cell lengths	92.733, 92.733, 364.235
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.060 - 2.108
R-factor	0.2114
Rwork	0.208
R-free	0.26950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nw1
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.X)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	364.235	2.272
High resolution limit [Å]	2.108	2.108
Rmerge	0.092	1.677
Rmeas	0.096	1.749
Rpim	0.026	0.494
Total number of observations	998971
Number of reflections	76137	3809
<I/σ(I)>	17.4
Completeness [%]	95.2	66.8
Redundancy	13.1	12.3
CC(1/2)	0.999	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10-20% PEG 8000, 0.2 M magnesium acetate and 0.1 M sodium cacodylate pH 6.5, 1mM compound soak