7GBF

Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-9 (Mpro-x10327)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91258
Spacegroup name	C 1 2 1
Unit cell lengths	113.249, 53.082, 44.412
Unit cell angles	90.00, 102.96, 90.00

Refinement procedure

Resolution	47.840 - 1.769
R-factor	0.1766
Rwork	0.175
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (20-MAY-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.840	1.860
High resolution limit [Å]	1.770	1.770
Rmerge	0.091	1.210
Rmeas	0.109	1.437
Rpim	0.058	0.768
Total number of observations	78539	12026
Number of reflections	23061	3535
<I/σ(I)>	7.6	1
Completeness [%]	91.7
Redundancy	3.4	3.4
CC(1/2)	0.997	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5