7GCM

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 NIR-THE-c331be7a-2 (Mpro-x10678)

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	2020-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91257
Spacegroup name	C 1 2 1
Unit cell lengths	113.511, 53.397, 44.390
Unit cell angles	90.00, 102.24, 90.00

Refinement procedure

Resolution	48.110 - 1.571
R-factor	0.1638
Rwork	0.160
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.090
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]	48.110	1.660
High resolution limit [Å]	1.570	1.570
Rmerge	0.041	1.282
Rmeas	0.049	1.634
Rpim	0.027	0.999
Total number of observations	89402	13613
Number of reflections	28722	5261
<I/σ(I)>	11.5	0.6
Completeness [%]	79.1
Redundancy	3.1	2.6
CC(1/2)	0.999	0.422

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