7GNO

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 NIR-WEI-dcc3321b-4 (Mpro-P2838)

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	2022-01-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91788
Spacegroup name	P 21 21 21
Unit cell lengths	67.851, 99.958, 104.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.180 - 1.661
R-factor	0.2104
Rwork	0.209
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (21-NOV-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.320	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.115	2.163
Rmeas	0.125	2.352
Rpim	0.048	0.912
Total number of observations	570985	25804
Number of reflections	84224	3936
<I/σ(I)>	10.6	0.5
Completeness [%]	99.8
Redundancy	6.8	6.6
CC(1/2)	0.996	0.415

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