9KU9

Structure of mpox core protease mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	42.734, 113.500, 192.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.540 - 2.199
R-factor	0.1895
Rwork	0.188
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.006
RMSD bond angle	0.746
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.540	42.540	2.330
High resolution limit [Å]	2.199	6.530	2.200
Rmerge	0.092	0.035	1.014
Rmeas	0.097	0.037	1.111
Number of reflections	91758	2051	7715
<I/σ(I)>	17.44
Completeness [%]	99.9
Redundancy	9.4
CC(1/2)	0.999	0.999	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M potassium sulfate, 20% w/v polyethylene glycol (PEG) 3350, pH 6.8