6WTT

Crystals Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor GC-376

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	PIXEL
Collection date	2020-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 32 2 1
Unit cell lengths	101.824, 101.824, 160.012
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.560 - 2.150
R-factor	0.2189
Rwork	0.214
R-free	0.30010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5rgg
RMSD bond length	0.009
RMSD bond angle	1.588
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.110	0.043	0.889
Rmeas	0.116	0.046	0.951
Rpim	0.037	0.015	0.329
Total number of observations	499786
Number of reflections	52883	2863	2605
<I/σ(I)>	5.2
Completeness [%]	100.0	99.9	99.7
Redundancy	9.5	9.2	7.3
CC(1/2)		0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	15 % PEG 2k, 10 % 1,6-HexD, 0.2 M NaCl