7GAV

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 MAT-POS-f7918075-2 (SARS2_MproA-x0854)

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	2023-07-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	68.174, 100.195, 104.941
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.810 - 1.770
R-factor	0.217
Rwork	0.216
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
Data reduction software	MOSFLM
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]	57.170	1.810
High resolution limit [Å]	1.770	1.770
Rmerge	0.240	6.723
Rmeas	0.250	7.007
Rpim	0.067	1.956
Total number of observations	962689	50391
Number of reflections	70744	3961
<I/σ(I)>	7.3	0.4
Completeness [%]	99.9
Redundancy	13.6	12.7
CC(1/2)	0.998	0.325

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