9VVF

Crystal structure of HKU5-CoV-1 main protease(Mpro) in complex with Ensitrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97942
Spacegroup name	C 1 2 1
Unit cell lengths	102.585, 57.875, 49.631
Unit cell angles	90.00, 112.34, 90.00

Refinement procedure

Resolution	37.540 - 1.550
R-factor	0.1823
Rwork	0.181
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.153
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.053	0.035	0.457
Rmeas	0.059	0.038	0.537
Rpim	0.024	0.015	0.275
Total number of observations	201531
Number of reflections	37802	1970	1746
<I/σ(I)>	14.6
Completeness [%]	96.5	97.7	92
Redundancy	5.3	6.6	3.3
CC(1/2)	0.990	0.997	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287.15	0.16M MgCl2, 0.08M Tris-HCl(pH 8.5), 24% PEG 4000, 20% Glycerol