8UAB

SARS-CoV-2 main protease (Mpro) complex with AC1115

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	I 1 2 1
Unit cell lengths	45.867, 53.400, 113.373
Unit cell angles	90.00, 101.11, 90.00

Refinement procedure

Resolution	48.187 - 1.781
Rwork	0.193
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.422
Data reduction software	DIALS (3.8.0)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.190	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.088	2.259
Rmeas	0.096	2.440
Rpim	0.036	0.912
Number of reflections	25214	1428
<I/σ(I)>	10.9	0.8
Completeness [%]	97.6	97.2
Redundancy	6.8	6.9
CC(1/2)	0.999	0.429

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	0.1 M imidazole pH 8, 0.1 M LiSO4, 1 mM DTT, 12% PEG 3000