8T95
Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and scyllo-(1,2,4,5)-IP4
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 | 2021-11-02 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 64.258, 103.064, 104.065 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.670 - 2.610 |
R-factor | 0.17184 |
Rwork | 0.169 |
R-free | 0.22773 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.709 |
Data reduction software | DENZO |
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] | 2.600 | 7.050 | 2.600 |
Rmerge | 0.091 | 0.051 | 0.858 |
Rmeas | 0.095 | 0.053 | 0.891 |
Rpim | 0.026 | 0.015 | 0.238 |
Number of reflections | 10807 | 605 | 545 |
<I/σ(I)> | 9.6 | ||
Completeness [%] | 99.9 | 99.8 | 100 |
Redundancy | 13.2 | 12.7 | 13.8 |
CC(1/2) | 1.000 | 0.996 | 0.869 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 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 scyllo- (1,2,4,5)IP4, 5mM ADP and 10mM MgCl2 |