8T8X

Crystal structure of Terrestrivirus inositol pyrophosphate kinase in complex with AMP-PNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	63.489, 103.417, 102.669
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.270 - 2.590
R-factor	0.18037
Rwork	0.178
R-free	0.22881
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.620
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.590	7.050	2.590
Rmerge	0.101	0.064	0.913
Rmeas	0.109	0.070	0.984
Rpim	0.040	0.026	0.361
Number of reflections	10740	596	555
<I/σ(I)>	8.9
Completeness [%]	99.5	98.5	100
Redundancy	7.1	6.7	6.9
CC(1/2)	0.996	0.994	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	12% PEG8000, 100mM HEPES pH 7.0, 10mM NaH2PO4, 10% Ethylene Glycol, 5mM ADP and 10mM MgCl2, then soaked in 25% PEG8000, 100mM HEPES pH 7.0, 20% Ethylene Glycol with 5mM AMP-PNP and 2mM CdCl2