13HO

Joint X-ray/neutron structure of deuterated SARS-CoV-2 main protease (MPro) in complex with noncovalent inhibitor KB-5

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2026-04-21
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	55.249, 81.625, 88.717
Unit cell angles	90.00, 96.60, 90.00

Refinement procedure

Resolution	13.880 - 2.300
Rwork	0.206
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	nCNS (1.0.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.260	2.380	1.970
High resolution limit [Å]	1.900	2.300	1.900
Rmerge	0.095	0.271	0.675
Rpim	0.056	0.132	0.379
Number of reflections	30828	1434	3093
<I/σ(I)>	11	4	1.2
Completeness [%]	99.9	83.8	100
Redundancy	3.9	4	3.9
CC(1/2)	0.979	0.743	0.477

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	0.1 M HEPES, pH 7.0, 17% PEG3350
1	VAPOR DIFFUSION, SITTING DROP	7	287	0.1 M HEPES, pH 7.0, 17% PEG3350
1	VAPOR DIFFUSION, SITTING DROP	7	287	0.1 M HEPES, pH 7.0, 17% PEG3350