9WM7

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

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	104.676, 57.658, 49.201
Unit cell angles	90.00, 112.66, 90.00

Refinement procedure

Resolution	49.510 - 1.910
R-factor	0.194
Rwork	0.192
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.739
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]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.101	0.090	0.341
Rmeas	0.110	0.099	0.392
Rpim	0.045	0.039	0.188
Total number of observations	100500
Number of reflections	20097	1065	986
<I/σ(I)>	18.2
Completeness [%]	96.4	97.6	95.3
Redundancy	5	6	3.8
CC(1/2)	0.995	0.991	0.913

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