9H0F

SARS-CoV-2 Mpro in complex with a silicon-containing inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-07-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	67.640, 99.110, 103.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.870 - 2.090
R-factor	0.2042
Rwork	0.203
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	0.626
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.630	2.140
High resolution limit [Å]	2.090	2.090
Rmerge		0.209
Rmeas		0.218
Number of reflections	45994	1076
<I/σ(I)>	6.2
Completeness [%]	95.7
Redundancy	12.9
CC(1/2)	0.989	0.252

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5, 15% PEG4K, 5% DMSO