9E9P

Crystal structure of SARS-CoV-2 main protease (Mpro) in complex with covalent inhibitor A02

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	C 1 2 1
Unit cell lengths	98.118, 81.105, 51.614
Unit cell angles	90.00, 114.80, 90.00

Refinement procedure

Resolution	29.980 - 1.760
Rwork	0.174
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.924
Data reduction software	AutoProcess (1.0.5 (20211020))
Data scaling software	AutoProcess (1.0.5 (20211020))
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.980	1.823
High resolution limit [Å]	1.760	1.760
Rmerge	0.091	1.232
Rmeas	0.104	1.401
Rpim	0.049	0.660
Number of reflections	36393	3632
<I/σ(I)>	8.2	1.02
Completeness [%]	99.8	99.5
Redundancy	4.4	4.4
CC(1/2)	0.996	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	26% PEG 6000, 0.1 M HEPES pH 7.5, 1 mM inhibitor