9CDK

SARS-CoV-2 Mpro A173V mutant in complex with small molecule inhibitor Mpro61

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	2024-06-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	C 1 2 1
Unit cell lengths	114.887, 53.558, 44.551
Unit cell angles	90.00, 103.15, 90.00

Refinement procedure

Resolution	31.030 - 1.610
R-factor	0.1852
Rwork	0.183
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.900
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.030	1.700
High resolution limit [Å]	1.610	1.610
Rmerge	0.129	1.928
Rmeas	0.140	2.083
Rpim	0.053	0.782
Total number of observations	238600	34981
Number of reflections	34342	5019
<I/σ(I)>	7.5	0.9
Completeness [%]	100.0
Redundancy	6.9	7
CC(1/2)	0.997	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	1% w/v Tryptone, 0.001 M Sodium azide, 0.05 M HEPES sodium pH 7.0, 20% w/v Polyethylene glycol 3,350