8JOP

Crystal structure of the SARS-CoV-2 main protease in complex with 11a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	108.577, 51.656, 43.437
Unit cell angles	90.00, 104.64, 90.00

Refinement procedure

Resolution	19.490 - 2.700
R-factor	0.1999
Rwork	0.195
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.250
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.490	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.088	0.429
Rmeas	0.097	0.469
Rpim	0.039	0.186
Number of reflections	6492	844
<I/σ(I)>	11.6	3.5
Completeness [%]	99.7	100
Redundancy	5.9	6.3
CC(1/2)	0.998	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M BIS-TRIS pH 6.5, 20% w/v Polyethylene glycol monomethyl ether 5000