7VLO

Crystal structure of SARS coronavirus main protease in complex with PF07321332

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-09-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	55.464, 60.461, 68.137
Unit cell angles	91.92, 102.42, 108.76

Refinement procedure

Resolution	30.079 - 2.023
R-factor	0.204956739489
Rwork	0.204
R-free	0.23436
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7eo8
RMSD bond length	0.007
RMSD bond angle	0.936
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.080	2.130
High resolution limit [Å]	2.020	2.020
Rmerge	0.026	0.243
Number of reflections	50908	7508
<I/σ(I)>	9.8
Completeness [%]	95.7
Redundancy	3.1

Crystallization Conditions

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