8DPR

Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	115.403, 53.926, 45.678
Unit cell angles	90.00, 101.63, 90.00

Refinement procedure

Resolution	56.520 - 2.000
R-factor	0.19252
Rwork	0.190
R-free	0.24722
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jkv
RMSD bond length	0.010
RMSD bond angle	1.648
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.520	2.040
High resolution limit [Å]	2.000	2.000
Number of reflections	18600	888
<I/σ(I)>	9.16
Completeness [%]	99.9
Redundancy	8.6
CC(1/2)	0.997	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M MES, pH 5.8, 15% PEG6000, 3% DMSO