9PJG

SARS-CoV2 Mpro bound to compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	68.030, 100.113, 103.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.040 - 1.740
R-factor	0.1649
Rwork	0.164
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.353
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.400	1.770
High resolution limit [Å]	1.740	1.740
Number of reflections	72950	3740
<I/σ(I)>	12.7
Completeness [%]	99.6
Redundancy	6.7
CC(1/2)	0.999	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	Morpheus condition F5