8BDN

VCB in complex with compound 23

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	2021-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 41 2 2
Unit cell lengths	93.173, 93.173, 358.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.880 - 2.760
R-factor	0.212
Rwork	0.209
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nw1
RMSD bond length	0.009
RMSD bond angle	1.488
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	358.850	2.814
High resolution limit [Å]	2.760	2.766
Rmerge	0.194	2.804
Rmeas	0.202	3.030
Rpim	0.057	0.556
Number of reflections	42223	1937
<I/σ(I)>	9.1	0.9
Completeness [%]	95.1	40.2
Redundancy	12.9	12.3
CC(1/2)	0.996	0.440

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, soaked with 1mM compound