9LIK

Crystal structure of the C-tagged I7L protease from monkeypox virus

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	2024-04-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 64
Unit cell lengths	187.158, 187.158, 69.509
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.950 - 2.640
R-factor	0.2438
Rwork	0.242
R-free	0.27010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.950
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	162.080	2.710
High resolution limit [Å]	2.640	2.640
Rmerge	0.129	2.558
Rmeas	0.132	2.623
Rpim	0.029	0.579
Total number of observations	830846	61293
Number of reflections	41167	3013
<I/σ(I)>	19.1	1.8
Completeness [%]	100.0
Redundancy	20.2	20.3
CC(1/2)	0.999	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	5-20% PEG 4000, 0.15 M imidazole-MES buffer (pH 5.5-6.5), 30% glycerol, and 0.6 M halogen salts (NaF: NaBr: NaI = 1: 1: 1)