9BC0

SARS-CoV-2 Mpro in complex with compound 18r 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	2023-03-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	115.527, 53.527, 45.676
Unit cell angles	90.00, 100.93, 90.00

Refinement procedure

Resolution	56.720 - 2.080
R-factor	0.2368
Rwork	0.233
R-free	0.27130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.554
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]	56.720	2.130
High resolution limit [Å]	2.080	2.080
Rmerge	0.055	1.010
Rpim	0.034	0.612
Number of reflections	16314	1246
<I/σ(I)>	16.3	2
Completeness [%]	98.2
Redundancy	7
CC(1/2)	0.999	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291.15	12.5%(w/v) PEG 4K, 20%(v/v) 1,2,6-hexanetriol, 0.5 mM of each Oxometalate, 0.1 M GlyGly/AMPD