8BDM

VCB in complex with compound 26

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)	0.99971
Spacegroup name	P 41 2 2
Unit cell lengths	92.894, 92.894, 364.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.740 - 2.021
R-factor	0.2261
Rwork	0.225
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nw1
RMSD bond length	0.008
RMSD bond angle	0.960
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]	90.170	2.027
High resolution limit [Å]	2.020	2.021
Rmerge	0.095	3.824
Rmeas	0.099	3.967
Rpim	0.027	1.052
Number of reflections	100347	1007
<I/σ(I)>	14.8
Completeness [%]	95.0	100
Redundancy	13.1	14.1
CC(1/2)	1.000	0.361

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