9N99

SARS-CoV-2 Main protease in complex with AVI-8122

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	93.15
Detector technology	PIXEL
Collection date	2022-10-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	46.291, 53.670, 112.845
Unit cell angles	90.00, 101.26, 90.00

Refinement procedure

Resolution	39.390 - 2.000
R-factor	0.1959
Rwork	0.194
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.662
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.390	5.940	2.120
High resolution limit [Å]	2.000	4.220	2.000
Rmerge	0.075	0.042	0.378
Rmeas	0.095	0.053	0.490
Number of reflections	36477	1651	4408
<I/σ(I)>	5.46
Completeness [%]	98.6
Redundancy	13.64
CC(1/2)	0.996	0.995	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291.15	0.1 M HEPES pH 7.0, 20% PEG6000, 0.2 M NH4Cl