7GLH

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-b38839dc-1 (Mpro-P1981)

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	2021-08-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91808
Spacegroup name	P 21 21 21
Unit cell lengths	68.151, 100.634, 104.935
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.320 - 1.906
R-factor	0.2236
Rwork	0.222
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (20-APR-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.632	2.145
High resolution limit [Å]	1.906	1.906
Rmerge	0.137	1.230
Rmeas	0.149	1.337
Rpim	0.057	0.518
Total number of observations	250409	12082
Number of reflections	36650	1832
<I/σ(I)>	10.1	1.6
Completeness [%]	64.3
Redundancy	6.8	6.6

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