9KU2

Structure of taterapox core protease central domain

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)	0.978530
Spacegroup name	P 2 21 21
Unit cell lengths	39.900, 65.677, 95.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.840 - 1.895
R-factor	0.1507
Rwork	0.147
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.019
RMSD bond angle	1.354
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]	47.940	47.940	2.010
High resolution limit [Å]	1.895	5.650	1.900
Rmerge	0.166	0.072	0.825
Rmeas	0.174	0.076	0.863
Number of reflections	38629	868	3276
<I/σ(I)>	11.41
Completeness [%]	99.9
Redundancy	11.4
CC(1/2)	0.997	0.997	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium citrate, pH 5.5 and 15% w/v PEG 6000