8ZER

Crystal structure of the complex of Wuhan SARS-CoV-2 RBD (319-541) with P2C5 nanobody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-06
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97917
Spacegroup name	P 21 21 21
Unit cell lengths	72.483, 177.458, 209.861
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.170 - 3.100
R-factor	0.22477
Rwork	0.222
R-free	0.28272
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7a91 AlphaFold
RMSD bond length	0.017
RMSD bond angle	3.014
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.420	3.200
High resolution limit [Å]	3.100	3.100
Rmerge	0.176	1.348
Rmeas	0.196	1.495
Rpim	0.084	0.630
Total number of observations	259702	23399
Number of reflections	49491	4450
<I/σ(I)>	8	1.5
Completeness [%]	98.9
Redundancy	5.2	5.3
CC(1/2)	0.993	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		288	0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH 6.5, 25% PEG 3350