8T8U
Crystal structure of Terrestrivirus full-length Inositol pyrophosphate kinase in complex with ADP
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 | 2021-09-18 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 61.929, 104.902, 102.395 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.960 - 2.010 |
| R-factor | 0.17523 |
| Rwork | 0.174 |
| R-free | 0.20443 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5w2g |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.243 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| 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 | 0.081 | 0.049 | 0.865 |
| Rmeas | 0.086 | 0.052 | 0.923 |
| Rpim | 0.028 | 0.017 | 0.311 |
| Total number of observations | 211914 | ||
| Number of reflections | 22385 | 1219 | 1092 |
| <I/σ(I)> | 9.8 | ||
| Completeness [%] | 99.6 | 99.6 | 97.8 |
| Redundancy | 9.5 | 8.9 | 8.5 |
| CC(1/2) | 0.987 | 0.996 | 0.718 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 12% PEG8000, 100mM HEPES pH 7.0, 10mM NaH2PO4 and 10% Ethylene Glycol in presence of 5mM ADP and 10mM MgCl2 |
