8T8V

Crystal structure of Terrestrivirus inositol pyrophosphate kinase in complex with ADP

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	2021-09-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	61.706, 104.656, 102.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.920 - 1.960
R-factor	0.20035
Rwork	0.199
R-free	0.23214
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.249
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	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.049	0.042	0.739
Rmeas	0.057	0.049	0.852
Rpim	0.028	0.025	0.416
Number of reflections	23739	1244	1167
<I/σ(I)>	12.8
Completeness [%]	98.5	94.7	99.6
Redundancy	3.8	3.6	3.8
CC(1/2)	1.000	0.993	0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	12% PEG8000, 100mM HEPES pH 7.0, 10mM NaH2PO4 and 10% Ethylene Glycol in presence of 5mM ADP and 10mM MgCl2