7GCG

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 JAN-GHE-83b26c96-21 (Mpro-x10606)

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	2020-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91257
Spacegroup name	C 1 2 1
Unit cell lengths	113.648, 53.419, 44.562
Unit cell angles	90.00, 101.46, 90.00

Refinement procedure

Resolution	55.690 - 1.887
R-factor	0.2013
Rwork	0.199
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.980
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]	55.690	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.117	0.914
Rmeas	0.141	1.088
Rpim	0.077	0.584
Total number of observations	67038	4335
Number of reflections	21146	1318
<I/σ(I)>	8.2	1.6
Completeness [%]	99.4
Redundancy	3.2	3.3
CC(1/2)	0.994	0.351

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