9VVC

Crystal structure of the apo form of main protease (Mpro) from HKU5-CoV-1

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	2025-03-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97942
Spacegroup name	C 1 2 1
Unit cell lengths	103.532, 57.690, 48.980
Unit cell angles	90.00, 112.39, 90.00

Refinement procedure

Resolution	49.410 - 1.750
R-factor	0.1745
Rwork	0.172
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.517
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	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.095	0.088	0.488
Rmeas	0.103	0.095	0.554
Rpim	0.040	0.036	0.255
Total number of observations	152757
Number of reflections	26676	1404	1258
<I/σ(I)>	9.4
Completeness [%]	97.7	98.5	94.9
Redundancy	5.7	6.6	4
CC(1/2)	0.991	0.991	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287.15	0.16M MgCl2, 0.08M Tris-HCl(pH8.5), 28% PEG 4000, 20% Glycerol