8IG6

Crystal structure of MERS main protease in complex with GC376

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	2022-09-29
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	49.701, 105.990, 58.256
Unit cell angles	90.00, 108.55, 90.00

Refinement procedure

Resolution	38.200 - 2.070
R-factor	0.195375266869
Rwork	0.193
R-free	0.23308
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.075
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]	38.200	2.180
High resolution limit [Å]	2.070	2.070
Rmerge	0.070	0.521
Number of reflections	33110	4988
<I/σ(I)>	10.1
Completeness [%]	94.9
Redundancy	3.2

Crystallization Conditions

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