8T91
Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and myo-IP6
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 | 64.517, 103.569, 103.427 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.400 - 2.560 |
| R-factor | 0.19074 |
| Rwork | 0.188 |
| R-free | 0.23743 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.505 |
| 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 | 2.590 |
| High resolution limit [Å] | 2.550 | 6.920 | 2.550 |
| Rmerge | 0.099 | 0.049 | 0.540 |
| Rmeas | 0.106 | 0.053 | 0.589 |
| Rpim | 0.036 | 0.018 | 0.227 |
| Total number of observations | 91693 | ||
| Number of reflections | 11331 | 637 | 553 |
| <I/σ(I)> | 8.9 | ||
| Completeness [%] | 98.8 | 99.8 | 96.7 |
| Redundancy | 8.1 | 8.3 | 6.1 |
| CC(1/2) | 0.985 | 0.999 | 0.883 |
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-IP6, 5mM ADP and 10mM MgCl2 |
