39PL

SARS-CoV-2 Main Protease with Secutrelvir

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-10-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	97.913, 82.507, 51.658
Unit cell angles	90.00, 115.33, 90.00

Refinement procedure

Resolution	46.690 - 1.590
R-factor	0.196
Rwork	0.195
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.996
Data reduction software	XDS (Apr 16, 2026 (BUILT 20260616))
Data scaling software	Aimless (0.8.3)
Phasing software	PHASER (2.0_5885)
Refinement software	PHENIX (2.0_5885)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.348	1.614
High resolution limit [Å]	1.587	1.587
Rmerge	0.079	3.535
Rmeas		3.831
Rpim		1.461
Number of reflections	48423	2521
<I/σ(I)>	8.8	0.6
Completeness [%]	96.5	100
Redundancy	6.6	6.8
CC(1/2)	0.998	0.327

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	19% PEG Smear Medium, 0.1 M MES