9BBS

SARS-CoV-2 Mpro in complex with compound 6d 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	2021-11-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	115.116, 53.823, 45.245
Unit cell angles	90.00, 101.95, 90.00

Refinement procedure

Resolution	48.560 - 1.950
R-factor	0.1827
Rwork	0.178
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.901
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]	56.060	1.880
High resolution limit [Å]	1.840	1.840
Rmerge	0.099	1.933
Rpim		0.782
Number of reflections	23300	1440
<I/σ(I)>	9.7	0.8
Completeness [%]	98.1
Redundancy	6.8
CC(1/2)	0.997	0.371

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291.15	0.1 M MOPSO/bis-tris, 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256 0.5 mM of each Oxometalate