9NU6

SARS-CoV-2 main protease with inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-12
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.99995
Spacegroup name	P 21 21 21
Unit cell lengths	100.604, 103.704, 67.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.17503
Rwork	0.173
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.733
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.680	1.990
High resolution limit [Å]	1.965	1.965
Rmerge	0.108
Number of reflections	43985	2503
<I/σ(I)>	10.5
Completeness [%]	86.0
Redundancy	7.4
CC(1/2)		0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M bis-tris pH 6.5, 32 % (w/v) polyethylene glycol 2000 monomethyl ether