7GBI

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 JAG-UCB-a3ef7265-3 (Mpro-x10338)

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	2020-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91258
Spacegroup name	C 1 2 1
Unit cell lengths	114.150, 53.709, 44.204
Unit cell angles	90.00, 100.83, 90.00

Refinement procedure

Resolution	56.060 - 1.291
R-factor	0.1629
Rwork	0.161
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
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]	56.060	1.310
High resolution limit [Å]	1.290	1.290
Rmerge	0.056	0.869
Rmeas	0.067	1.229
Rpim	0.038	0.869
Total number of observations	148408	1460
Number of reflections	56955	1265
<I/σ(I)>	11.3	0.5
Completeness [%]	86.5
Redundancy	2.6	1.2
CC(1/2)	0.998	0.319

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