9HDC

SARS-CoV-2 Main Protease in complex with (3S)-3-[(3R)-3-phenylpiperidine-1-carbonyl]indan-1-one

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)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	114.640, 53.580, 44.830
Unit cell angles	90.00, 102.72, 90.00

Refinement procedure

Resolution	48.367 - 1.794
Rwork	0.169
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.427
Data reduction software	XDS (20220110)
Data scaling software	XDS (20220110)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.367	48.367	1.840
High resolution limit [Å]	1.794	8.020	1.794
Rmerge	0.076	0.040	1.036
Rmeas	0.082	0.046	1.126
Number of reflections	24802	299	1705
<I/σ(I)>	13.3	37	1.5
Completeness [%]	99.3		93.6
Redundancy	6.8
CC(1/2)	0.999	0.999	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	0.2 M sodium formate, 20% PEG 3350. Then soaking with inhibitor (DMSO) and cryo-protection with glycerol (10%).