9BOE

Crystal Structure of E166V 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-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920099
Spacegroup name	P 21 21 21
Unit cell lengths	68.228, 100.025, 103.792
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.310 - 2.020
R-factor	0.1954
Rwork	0.194
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.021
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]	41.310	2.092
High resolution limit [Å]	2.020	2.020
Rmerge	0.188
Number of reflections	47297	4609
<I/σ(I)>	9.38	0.84
Completeness [%]	99.8	98.88
Redundancy	13.1	10.4
CC(1/2)	0.998	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	294	10% v/v 2-Propanol, 0.1 M Sodium citrate tribasic dihydrate, 26% v/v Polyethylene glycol 400