6W63

Structure of COVID-19 main protease bound to potent broad-spectrum non-covalent inhibitor X77

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978
Spacegroup name	P 21 21 2
Unit cell lengths	45.050, 63.840, 106.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.910 - 2.100
R-factor	0.1571
Rwork	0.150
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.011
RMSD bond angle	1.094
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.140
High resolution limit [Å]	2.100	2.100
Rmeas	0.176
Rpim	0.061	0.237
Number of reflections	18549	870
<I/σ(I)>	17.2	2.2
Completeness [%]	99.3	94
Redundancy	8.5	5.7
CC(1/2)	0.986	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	3 mM DTT, 1% MPD, 80mM KCl, 50 mM MES pH 6.0, 16% PEG 10k 2uL protein ( 125 uM 3CLpro, 25 mM HEPES pH 7.5, 2.5 mM DTT, 1% DMSO, 400 uM 077) + 1 uL reservoir