9BBQ

SARS-CoV-2 Mpro in complex with compound 6c inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	114.508, 53.476, 45.375
Unit cell angles	90.00, 101.88, 90.00

Refinement procedure

Resolution	48.260 - 1.780
R-factor	0.2
Rwork	0.197
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.882
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.010	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.067	3.336
Number of reflections	25826	1497
<I/σ(I)>	16.1	0.5
Completeness [%]	99.8
Redundancy	8.9
CC(1/2)	0.999	0.311

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	0.2 M Potassium chloride, 20% w/v Polyethylene glycol 3,350