9ZO3

X-ray structure of SARS-CoV-2 main protease covalently bound to inhibitor GRL-062-22 at 1.65 A

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2023-10-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	45.958, 63.229, 105.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.740 - 1.650
R-factor	0.1609
Rwork	0.159
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.067
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.740	1.700
High resolution limit [Å]	1.650	1.650
Rmerge	0.077
Number of reflections	70182	5317
<I/σ(I)>	12.07	1.65
Completeness [%]	98.6	95.4
Redundancy	4.8
CC(1/2)	0.998	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL