9LIM

Crystal structure of the monkeypox virus N-tagged I7L protease in the P212121 space group

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	2024-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	42.992, 113.502, 193.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	97.860 - 2.320
R-factor	0.2186
Rwork	0.217
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.421
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.860	2.440
High resolution limit [Å]	2.320	2.320
Rmerge	0.429	4.066
Rmeas	0.450	4.256
Rpim	0.133	1.248
Total number of observations	468188	68872
Number of reflections	42335	6068
<I/σ(I)>	5.9	1
Completeness [%]	100.0
Redundancy	11.1	11.4
CC(1/2)	0.988	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	12.5% PEG 8000, 0.1 M sodium acetate (pH 5.0), and 0.2 M lithium sulfate.