9HDJ

SARS-CoV-2 Main Protease in complex with (3R)-3-[(3R)-4-benzyl-3-phenyl-piperidine-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 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	44.883, 53.858, 115.296
Unit cell angles	90.00, 100.27, 90.00

Refinement procedure

Resolution	39.088 - 2.050
Rwork	0.218
R-free	0.28110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.371
Data reduction software	XDS
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.088	39.060	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.075	0.030	1.226
Rmeas	0.088	0.035	1.433
Rpim	0.046	0.018	0.738
Number of reflections	33779	427	2568
<I/σ(I)>	11.2
Completeness [%]	98.8
Redundancy	7.1	6.9	7.3
CC(1/2)	0.999	0.999	0.716

Crystallization Conditions

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