9BOC

Crystal Structure of L50F SARS-CoV-2 Main Protease in Complex with GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97933
Spacegroup name	C 1 2 1
Unit cell lengths	113.714, 53.061, 45.603
Unit cell angles	90.00, 102.83, 90.00

Refinement procedure

Resolution	44.460 - 1.680
R-factor	0.1906
Rwork	0.190
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.917
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.460	1.740
High resolution limit [Å]	1.680	1.680
Rmerge	0.076	1.069
Number of reflections	29610	2929
<I/σ(I)>	11.66	1.3
Completeness [%]	97.8	96.63
Redundancy	4.2	3.7
CC(1/2)	0.998	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	0.1 M BICINE, 15% w/v Polyethylene glycol 1,500