7GHJ

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 SIM-SYN-f15aaa3a-1 (Mpro-x3348)

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	2020-05-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91188
Spacegroup name	C 1 2 1
Unit cell lengths	112.884, 53.036, 44.461
Unit cell angles	90.00, 102.98, 90.00

Refinement procedure

Resolution	47.770 - 1.526
R-factor	0.1587
Rwork	0.156
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.070
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]	47.770	1.610
High resolution limit [Å]	1.530	1.530
Rmerge	0.061	1.005
Rmeas	0.071	1.255
Rpim	0.037	0.738
Total number of observations	125103	14577
Number of reflections	36431	5536
<I/σ(I)>	10.2	0.8
Completeness [%]	93.3
Redundancy	3.4	2.6
CC(1/2)	0.999	0.410

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