9BBW

SARS-CoV-2 Mpro in complex with compound 6k 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	2022-11-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	115.743, 53.776, 45.409
Unit cell angles	90.00, 101.98, 90.00

Refinement procedure

Resolution	48.580 - 2.310
R-factor	0.1977
Rwork	0.194
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.459
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]	55.560	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.090	1.459
Rpim	0.043	0.722
Number of reflections	14979	1219
<I/σ(I)>	9.9	1
Completeness [%]	99.4	99.3
Redundancy	5.3	4.9
CC(1/2)	0.997	0.388

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	0.2 M Ammonium sulfate, 25% w/v Polyethylene glycol 3,350, 0.1 M HEPES