7GGH

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 PET-UNK-c9c1e0d8-3 (Mpro-x12587)

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	2020-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91264
Spacegroup name	C 1 2 1
Unit cell lengths	113.307, 53.217, 44.744
Unit cell angles	90.00, 102.26, 90.00

Refinement procedure

Resolution	55.360 - 1.675
R-factor	0.2037
Rwork	0.202
R-free	0.24640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.420	1.700
High resolution limit [Å]	1.680	1.680
Rmerge	0.097	1.810
Rmeas	0.117	2.150
Rpim	0.065	1.147
Total number of observations	94668	4834
Number of reflections	29439	1429
<I/σ(I)>	10.5	0.6
Completeness [%]	97.7
Redundancy	3.2	3.4
CC(1/2)	0.987	0.364

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