7XRY

Crystal structure of MERS main protease in complex with inhibitor YH-53

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	2022-03-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	80.016, 93.800, 102.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.860 - 1.990
R-factor	0.225103354667
Rwork	0.224
R-free	0.25347
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vtc
RMSD bond length	0.007
RMSD bond angle	0.921
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.860	2.090
High resolution limit [Å]	1.990	1.990
Rmerge	0.062	0.926
Number of reflections	53633	53633
<I/σ(I)>	11
Completeness [%]	99.9
Redundancy	9.7

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