9CDL

SARS-CoV-2 Mpro E166V/L50F double 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	115.689, 54.545, 44.433
Unit cell angles	90.00, 101.24, 90.00

Refinement procedure

Resolution	31.700 - 1.520
R-factor	0.1858
Rwork	0.185
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.774
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]	34.070	1.600
High resolution limit [Å]	1.520	1.520
Rmerge	0.162	1.688
Rmeas	0.175	1.863
Rpim	0.066	0.776
Total number of observations	284027	34063
Number of reflections	41803	6073
<I/σ(I)>	6.2	1
Completeness [%]	100.0
Redundancy	6.8	5.6
CC(1/2)	0.994	0.441

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	290	0.1 M MES pH 6.0-6.5, 10% 2-propanol, 15-20% PEG3350