9BBR

SARS-CoV-2 Mpro in complex with compound 6b 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	P 21 21 2
Unit cell lengths	45.577, 63.979, 104.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.800 - 2.150
R-factor	0.1712
Rwork	0.167
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.942
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.830	2.170
High resolution limit [Å]	2.110	2.110
Rmerge	0.199	1.524
Rpim		0.367
Number of reflections	18189	1392
<I/σ(I)>	15	2
Completeness [%]	99.5
Redundancy	19.7
CC(1/2)	0.998	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	1% w/v Tryptone, 0.001 M Sodium azide, 0.05 M HEPES sodium pH 7.0, 12% w/v Polyethylene glycol 3,350