7GB6

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 JOR-UNI-2fc98d0b-12 (Mpro-x10236)

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	2020-06-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91258
Spacegroup name	C 1 2 1
Unit cell lengths	114.118, 53.529, 44.344
Unit cell angles	90.00, 101.01, 90.00

Refinement procedure

Resolution	56.010 - 1.840
R-factor	0.1782
Rwork	0.176
R-free	0.21690
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 (20-MAY-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.020	1.880
High resolution limit [Å]	1.840	1.840
Rmerge	0.198	1.326
Rmeas	0.237	1.573
Rpim	0.129	0.838
Total number of observations	74229	4587
Number of reflections	22857	1362
<I/σ(I)>	3.4	0.5
Completeness [%]	99.8
Redundancy	3.2	3.4
CC(1/2)	0.978	0.383

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