7YGQ

Crystal structure of SARS 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 1
Unit cell lengths	55.056, 60.592, 68.303
Unit cell angles	91.20, 102.72, 108.43

Refinement procedure

Resolution	31.400 - 2.040
R-factor	0.206582026539
Rwork	0.205
R-free	0.23496
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dqz
RMSD bond length	0.007
RMSD bond angle	1.034
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]	31.400	2.150
High resolution limit [Å]	2.040	2.040
Rmerge	0.028	0.316
Number of reflections	50175	7358
<I/σ(I)>	9.3
Completeness [%]	96.4
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Hepes pH7.5, 10% PEG8000, 8% Ethylene glycol