8FY6

SARS-CoV-2 main protease in complex with covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	45.455, 63.276, 103.843
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.640 - 2.000
R-factor	0.189
Rwork	0.187
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rfs
RMSD bond length	0.003
RMSD bond angle	0.598
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.640	41.650	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.232	0.092	1.076
Rmeas	0.241	0.096	1.076
Rpim	0.066	0.027	0.307
Number of reflections	20994	2193	1996
<I/σ(I)>	5.3	30.8	1
Completeness [%]	93.8	97.2	97.8
Redundancy	13.1
CC(1/2)	0.997	0.995	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.1M MIB pH 6.5, 13%(w/v) PEG 1500, 10% (v/v) MPD