7NTW

Crystal structure of the SARS-CoV-2 Main Protease with a Zinc ion coordinated in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978564
Spacegroup name	C 1 2 1
Unit cell lengths	113.310, 53.680, 44.720
Unit cell angles	90.00, 101.67, 90.00

Refinement procedure

Resolution	48.370 - 1.815
Rwork	0.197
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k3t
RMSD bond length	0.007
RMSD bond angle	1.461
Data reduction software	Aimless (0.7.4)
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	1.850
High resolution limit [Å]	1.815	1.815
Number of reflections	23721	1352
<I/σ(I)>	12.8
Completeness [%]	99.0	94.2
Redundancy	6.9
CC(1/2)	0.998	0.423

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M NaFormate, 20% PEG 3350, 10% DMSO, 10% Glycerol