7AU4

Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	113.828, 53.227, 44.590
Unit cell angles	90.00, 102.44, 90.00

Refinement procedure

Resolution	33.860 - 1.820
R-factor	0.1768
Rwork	0.175
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k3t
RMSD bond length	0.008
RMSD bond angle	1.067
Data reduction software	XDS (b. 20200131)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.580	55.580	1.860
High resolution limit [Å]	1.820	9.100	1.820
Rmerge	0.056	0.035	0.962
Rmeas	0.062	0.039	1.069
Rpim	0.027	0.017	0.461
Total number of observations	119963	896	7311
Number of reflections	23453	203	1401
<I/σ(I)>	8.4	16.9	1.5
Completeness [%]	99.8	98.1	99.9
Redundancy	5.1	4.4	5.2
CC(1/2)	0.999	0.999	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.25	293	100 nL protein (8.3 mg/mL, 50 mM Tris pH 8.0, 300 mM NaCl), 50 nL seeds, 450 nL reservoir (100 mM Tris pH 8.25, 5% DMSO, 12.5% PEG4K). Soaking: 100 mM Tris pH 8.25, 10 mM compound, 5% DMSO, 10% PEG300, 20% PEG3K, RT, 2 h.