7C2Y

The crystal structure of COVID-2019 main protease in the apo state

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	2020-05-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	67.880, 102.340, 103.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.770 - 1.910
R-factor	0.221504456976
Rwork	0.220
R-free	0.26169
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.008
RMSD bond angle	0.887
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.770	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.049	1.407
Number of reflections	743898	54845
<I/σ(I)>	13.9
Completeness [%]	99.9
Redundancy	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	293	0.1M HEPES sodium pH 7.5, 10% Propanol ,20% PEG 4000