8C9U

Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with nirmatrelvir

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	2022-08-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	45.213, 64.476, 105.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.580 - 1.750
Rwork	0.188
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.688
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.580	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.154
Number of reflections	31773	1710
<I/σ(I)>	9.5
Completeness [%]	100.0
Redundancy	9.6
CC(1/2)	0.997	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M Sodium citrate tribasic dihydrate, 20% w/vPEG 3350