7LDJ

SARS-CoV-2 receptor binding domain in complex with WNb-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953732
Spacegroup name	P 1 21 1
Unit cell lengths	73.120, 88.508, 107.488
Unit cell angles	90.00, 90.40, 90.00

Refinement procedure

Resolution	45.937 - 2.360
R-factor	0.213
Rwork	0.210
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 5TP3 & 6W41
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.940	45.940	2.430
High resolution limit [Å]	2.360	10.010	2.360
Rmerge	0.084	0.038	1.052
Rmeas	0.091	0.041	1.133
Rpim	0.034	0.016	0.418
Total number of observations	398095	5327	33369
Number of reflections	56518	776	4601
<I/σ(I)>	12.8	40.8	1.8
Completeness [%]	100.0	98.9	100
Redundancy	7	6.9	7.3
CC(1/2)	0.999	0.999	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	PEG4000, potassium thiocyanate, sodium cacodylate