8T8Z
Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and myo-(1OH)IP5
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 | 2021-10-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 63.841, 103.835, 102.719 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.380 - 2.600 |
| R-factor | 0.17761 |
| Rwork | 0.174 |
| R-free | 0.23470 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.616 |
| 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 | 0.024 | 0.692 |
| Rmeas | 0.098 | 0.025 | 0.748 |
| Rpim | 0.036 | 0.009 | 0.273 |
| Total number of observations | 76436 | ||
| Number of reflections | 10770 | 605 | 555 |
| <I/σ(I)> | 8.6 | ||
| Completeness [%] | 99.4 | 99.7 | 98.8 |
| Redundancy | 7.1 | 7 | 6.9 |
| CC(1/2) | 0.995 | 0.999 | 0.754 |
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 myo-(1OH)-IP5, 5mM ADP and 10mM MgCl2 |
