7E19

Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor SH-5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2020-11-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	45.111, 63.286, 106.697
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.550 - 2.150
R-factor	0.1934
Rwork	0.191
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2f
RMSD bond length	0.008
RMSD bond angle	0.956
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.550	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.231	0.971
Number of reflections	17272	2559
<I/σ(I)>	12.63	3.47
Completeness [%]	100.0
Redundancy	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	17.5% PEG4000 0.1M sodium acetate pH 4.6 0.2 M ammonium acetate