7GC2

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 BEN-DND-93268d01-13 (Mpro-x10484)

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)	0.91256
Spacegroup name	C 1 2 1
Unit cell lengths	113.694, 53.449, 44.468
Unit cell angles	90.00, 101.28, 90.00

Refinement procedure

Resolution	55.750 - 1.731
R-factor	0.1998
Rwork	0.198
R-free	0.23060
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 (2.10.3 (20-MAY-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.740	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.104	1.265
Rmeas	0.125	1.564
Rpim	0.068	0.905
Total number of observations	86451	3942
Number of reflections	27145	1416
<I/σ(I)>	8.6	0.7
Completeness [%]	99.2
Redundancy	3.2	2.8
CC(1/2)	0.994	0.348

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