8HUT

Crystal structure of MERS main protease in complex with S217622

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	80.201, 95.284, 98.678
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.360 - 1.980
R-factor	0.215792169551
Rwork	0.214
R-free	0.25384
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.360	2.080
High resolution limit [Å]	1.980	1.980
Rmerge	0.123	0.926
Number of reflections	51998	7007
<I/σ(I)>	14.9
Completeness [%]	97.1
Redundancy	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Sodium formate, 0.1M BICINE pH8.5 20% PEG5000