9CDM

SARS-CoV-2 Mpro L50F 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)	0.920
Spacegroup name	C 1 2 1
Unit cell lengths	115.665, 54.346, 44.524
Unit cell angles	90.00, 101.11, 90.00

Refinement procedure

Resolution	31.340 - 2.050
R-factor	0.1963
Rwork	0.194
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.906
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]	31.340	2.160
High resolution limit [Å]	2.050	2.050
Rmerge	0.473	1.222
Rmeas	0.529	1.367
Rpim	0.232	0.599
Total number of observations	89092	13074
Number of reflections	17132	2500
<I/σ(I)>	3.8	1.6
Completeness [%]	99.5
Redundancy	5.2	5.2
CC(1/2)	0.822	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	0.2 M Ammonium citrate tribasic pH 7.0, 0.1 M Imidazole pH 7.0, 20% w/v Polyethylene glycol monomethyl ether 2,000