7LYI

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAWJ9-36-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97891
Spacegroup name	C 1 2 1
Unit cell lengths	113.900, 54.310, 45.170
Unit cell angles	90.00, 101.10, 90.00

Refinement procedure

Resolution	48.700 - 1.900
R-factor	0.2011
Rwork	0.200
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xbi
RMSD bond length	0.012
RMSD bond angle	1.621
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.900	48.850	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.069	0.058	0.246
Rmeas	0.086	0.071	0.313
Rpim	0.050	0.041	0.190
Total number of observations		553	2795
Number of reflections	19884	193	1230
<I/σ(I)>	6.5	10	3
Completeness [%]	93.0	93.1	89.7
Redundancy	2.5	2.9	2.3
CC(1/2)	0.990	0.990	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350, 0.2 M NaF