8T8W
Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ATP
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 | 2022-02-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 63.084, 104.244, 102.402 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.170 - 2.000 |
| R-factor | 0.16038 |
| Rwork | 0.159 |
| R-free | 0.19528 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.736 |
| 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 | 2.030 |
| High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
| Rmerge | 0.073 | 0.047 | 0.801 |
| Rmeas | 0.076 | 0.050 | 0.837 |
| Rpim | 0.021 | 0.015 | 0.238 |
| Total number of observations | 300507 | ||
| Number of reflections | 23314 | 1267 | 1164 |
| <I/σ(I)> | 11.9 | ||
| Completeness [%] | 99.9 | 99.9 | 99.9 |
| Redundancy | 12.9 | 11.8 | 11.9 |
| CC(1/2) | 0.995 | 0.998 | 0.871 |
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 ATP and 2mM CdCl2 |
