9HD8

SARS-CoV-2 Main Protease in complex with with (1R)-N-(3-chlorophenyl)-N-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-3-oxo-indane-1-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980112
Spacegroup name	C 1 2 1
Unit cell lengths	114.410, 53.825, 44.640
Unit cell angles	90.00, 100.81, 90.00

Refinement procedure

Resolution	48.592 - 1.696
Rwork	0.171
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.944
Data reduction software	XDS
Data scaling software	Aimless (0.7.13)
Phasing software	MOLREP (0.980112)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.592	48.540	1.730
High resolution limit [Å]	1.696	8.970	1.700
Rmerge	0.070	0.030	1.111
Rmeas	0.084	0.036	1.354
Rpim	0.046	0.019	0.762
Number of reflections	29572	215	1510
<I/σ(I)>	12.6
Completeness [%]	99.7
Redundancy	6.2	5.7	5.7
CC(1/2)	0.999	0.999	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.2 M Potassium chloride 20% (w/v) PEG 3350