7GJE

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 MAT-POS-e69ad64a-2 (Mpro-P0213)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97624
Spacegroup name	P 21 21 21
Unit cell lengths	67.700, 99.030, 103.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.650 - 2.030
R-factor	0.2317
Rwork	0.230
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.970
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]	56.650	2.080
High resolution limit [Å]	2.030	2.030
Rmerge	0.256	4.594
Rmeas	0.266	4.776
Rpim	0.072	1.301
Total number of observations	619164	43944
Number of reflections	45704	3295
<I/σ(I)>	8.5	0.7
Completeness [%]	100.0
Redundancy	13.5	13.3
CC(1/2)	0.998	0.467

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