9HDN

SARS-CoV-2 Main Protease in complex with (1R)-3-oxo-N-[2-oxo-2-(N-phenylanilino)ethyl]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 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9801
Spacegroup name	P 1 21 1
Unit cell lengths	66.321, 124.244, 71.227
Unit cell angles	90.00, 101.02, 90.00

Refinement procedure

Resolution	46.482 - 1.770
Rwork	0.167
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.378
Data reduction software	XDS
Data scaling software	Aimless (0.7.13)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.482	46.440	1.800
High resolution limit [Å]	1.770	9.690	1.770
Rmerge	0.099	0.036	1.371
Rmeas	0.117	0.042	1.617
Rpim	0.061	0.022	0.848
Number of reflections	107302	692	5218
<I/σ(I)>	10.6
Completeness [%]	97.7
Redundancy	7.2	6.9	7.2
CC(1/2)	0.998	0.999	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	0.2M Calcium Chloride, 0.1 Hepes pH7.5, 30% (w/v) PEG4000 Cryo-protection with glycerol (10%)