9HC1

SARS-CoV-2 Main Protease complexed with (1R)-N-(3-chlorophenyl)-3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]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	2022-09-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980117
Spacegroup name	P 1
Unit cell lengths	44.879, 53.720, 63.589
Unit cell angles	114.93, 100.26, 90.02

Refinement procedure

Resolution	48.589 - 1.493
Rwork	0.181
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.036
Data reduction software	XDS
Data scaling software	Aimless (0.7.9)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.589	48.540	1.520
High resolution limit [Å]	1.490	8.170	1.490
Rmerge	0.167	0.061	0.936
Rmeas	0.236	0.087	5.913
Rpim	0.167	0.061	4.181
Number of reflections	81151	526	3013
<I/σ(I)>	6.8
Completeness [%]	94.4
Redundancy	3.6	3.5	2.8
CC(1/2)	0.972	0.984	0.101

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.2M NaFORMATE pH7.5, 20% PEG 3350 then soaking with inhibitor (DMSO) and cryo-protected with 10% Glycerol