7GK4

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-bb7ffe78-1 (Mpro-P0777)

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	2021-04-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91199
Spacegroup name	P 21 21 21
Unit cell lengths	67.190, 98.490, 103.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.200 - 2.230
R-factor	0.2349
Rwork	0.233
R-free	0.28430
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 (2.10.4 (20-APR-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.490	2.290
High resolution limit [Å]	2.230	2.230
Rmerge	0.425	3.140
Rmeas	0.464	3.402
Rpim	0.183	1.299
Total number of observations	218384	16756
Number of reflections	34073	2499
<I/σ(I)>	4.9	0.7
Completeness [%]	100.0
Redundancy	6.4	6.7
CC(1/2)	0.974	0.294

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