8T8Y
Crystal structure of Terrestrivirus inositol pyrophosphate kinase in complex with ADP and 1,4,5-InsP3
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 | 2021-12-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 64.619, 100.610, 105.022 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.800 - 2.500 |
| R-factor | 0.17593 |
| Rwork | 0.173 |
| R-free | 0.22339 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.442 |
| 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 | 2.540 |
| High resolution limit [Å] | 2.500 | 6.780 | 2.500 |
| Rmerge | 0.142 | 0.064 | 0.838 |
| Rmeas | 0.152 | 0.068 | 0.894 |
| Rpim | 0.054 | 0.025 | 0.308 |
| Total number of observations | 96592 | ||
| Number of reflections | 12033 | 671 | 593 |
| <I/σ(I)> | 8.5 | ||
| Completeness [%] | 99.0 | 99.4 | 100 |
| Redundancy | 8 | 7.9 | 8.3 |
| CC(1/2) | 0.970 | 0.994 | 0.864 |
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-1,4,5-IP3, 5mM ADP and 10mM MgCl2 |
