8CAE

Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with nirmatrelvir

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	2022-10-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	115.208, 53.761, 45.551
Unit cell angles	90.00, 101.58, 90.00

Refinement procedure

Resolution	48.583 - 2.650
Rwork	0.176
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.373
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]	48.583	2.860
High resolution limit [Å]	2.650	2.720
Number of reflections	7973	942
<I/σ(I)>	6
Completeness [%]	98.7
Redundancy	3.9
CC(1/2)	0.986	0.327

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.1M MMT pH8.0, 25% w/vPEG 1500