9T5F

Crystal structure of SARS-CoV-2 Mpro in complex with RK-491

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	67.567, 100.472, 103.406
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.970 - 1.680
Rwork	0.243
R-free	0.26470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.482
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.970	1.740
High resolution limit [Å]	1.680	1.680
Number of reflections	80677	7980
<I/σ(I)>	14.42
Completeness [%]	96.0
Redundancy	13.4
CC(1/2)	0.999	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1M Sodium HEPES; MOPS (acid) pH7.5, 30% v/v 40% v/v PEG 500 MME; 20 % w/v PEG 200001, 0.12M Ethylene glycols