9HBQ

SARS-CoV-2 Main Protease complexed with (1R)-N-(3-chlorophenyl)-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	2022-04-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.91840
Spacegroup name	C 1 2 1
Unit cell lengths	114.950, 53.600, 44.620
Unit cell angles	90.00, 100.94, 90.00

Refinement procedure

Resolution	48.464 - 1.795
Rwork	0.158
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.538
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.464	1.900
High resolution limit [Å]	1.795	1.795
Rmerge	0.069
Rmeas		0.276
Number of reflections	24927	3879
<I/σ(I)>	25.02	7.81
Completeness [%]	99.4
Redundancy	6.7
CC(1/2)	0.999	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.2M NaFORMATE, 20% PEG 3350 then soaking with inhibitor (in DSMO) and cryoprotected with 10% glycerol