7SN0

Crystal structure of spike protein receptor binding domain of escape mutant SARS-CoV-2 from immunocompromised patient (d146*) in complex with human receptor ACE2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-02-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	P 21 21 21
Unit cell lengths	85.709, 104.015, 223.911
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	111.960 - 3.080
R-factor	0.2372
Rwork	0.235
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m0j
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	XDS (build 20200417)
Data scaling software	XDS (build 20200417)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (20201211)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	200.000	3.250
High resolution limit [Å]	3.060	3.060
Rmerge	0.246	2.286
Rmeas	0.294	2.745
Number of reflections	71067	11134
<I/σ(I)>	5.29	0.84
Completeness [%]	98.9	96.2
Redundancy	3.37
CC(1/2)	0.985	0.196

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	20% (v/v) PEG550 MME, 10% (w/v) PEG 20000, 20mM 1,6-Hexanediol, 20mM 1-Butanol, 20mM 1,2-Propanediol, 20mM 2-Propanol, 20mM 1,4-Butanediol, 20mM 1,3-Propanediol, and 0.1M Tris (base) BICINE pH 8.5