8YKL

Crystal structure of MERS main protease in complex with X77

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	2023-04-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	79.709, 94.876, 98.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.940 - 1.930
R-factor	0.202166698946
Rwork	0.201
R-free	0.23009
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.921
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]	36.940	2.040
High resolution limit [Å]	1.930	1.930
Rmerge	0.060	0.521
Number of reflections	55508	8001
<I/σ(I)>	17.7
Completeness [%]	98.2
Redundancy	5.1

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