7GH4

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 EDJ-MED-00c1612e-1 (Mpro-x12777)

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	2021-01-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91199
Spacegroup name	C 1 2 1
Unit cell lengths	114.010, 53.620, 44.730
Unit cell angles	90.00, 101.30, 90.00

Refinement procedure

Resolution	55.900 - 2.270
R-factor	0.186
Rwork	0.183
R-free	0.24830
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 (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.900	2.330
High resolution limit [Å]	2.270	2.270
Rmerge	0.153	2.365
Rmeas	0.182	2.790
Rpim	0.097	1.469
Total number of observations	41690	3158
Number of reflections	12264	901
<I/σ(I)>	6.2	0.5
Completeness [%]	99.3
Redundancy	3.4	3.5
CC(1/2)	0.993	0.257

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