8BDL

VCB in complex with compound 27

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	92.930, 92.930, 362.678
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.710 - 2.295
R-factor	0.2422
Rwork	0.240
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nw1
RMSD bond length	0.007
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	362.678	2.302
High resolution limit [Å]	2.290	2.295
Rmerge	0.155	4.328
Rmeas	0.162	4.495
Rpim	0.045	1.206
Number of reflections	69064	711
<I/σ(I)>	10.3
Completeness [%]	95.2	100
Redundancy	12.8	13.6
CC(1/2)	0.998	0.378

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, compound soaked at 1mM