7GNL

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-1 (Mpro-P2757)

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	67.909, 99.702, 104.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.050 - 1.681
R-factor	0.2189
Rwork	0.218
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (14-JUN-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.230	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.128	2.095
Rmeas	0.139	2.270
Rpim	0.054	0.867
Total number of observations	549765	28179
Number of reflections	81227	4077
<I/σ(I)>	9.4	0.8
Completeness [%]	100.0
Redundancy	6.8	6.9
CC(1/2)	0.994	0.489

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