9FW6
A ternary complex of plant adenosine kinase 1 from moss Physcomitrella patens (PpADK1) with adenosine and ADP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-02 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.590, 93.083, 131.671 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.410 - 1.730 |
| R-factor | 0.2219 |
| Rwork | 0.220 |
| R-free | 0.25520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS (Jun 30, 2023) |
| Data scaling software | Aimless (0.7.15) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 76.008 | 76.008 | 1.934 |
| High resolution limit [Å] | 1.730 | 5.877 | 1.730 |
| Rmerge | 0.315 | 0.181 | 2.334 |
| Rmeas | 0.329 | 0.189 | 2.433 |
| Rpim | 0.095 | 0.055 | 0.677 |
| Total number of observations | 442676 | 21683 | 23441 |
| Number of reflections | 37232 | 1862 | 1862 |
| <I/σ(I)> | 6.12 | 13.5 | 1.68 |
| Completeness [%] | 93.1 | 100 | 82.2 |
| Completeness (spherical) [%] | 56.7 | 100.0 | 10.1 |
| Completeness (ellipsoidal) [%] | 93.1 | 100.0 | 82.2 |
| Redundancy | 11.89 | 11.65 | 12.59 |
| CC(1/2) | 0.984 | 0.973 | 0.610 |
| Anomalous completeness (spherical) | 55.2 | 100.0 | 9.3 |
| Anomalous completeness | 92.9 | 100.0 | 82.2 |
| Anomalous redundancy | 6.3 | 6.8 | 6.8 |
| CC(ano) | -0.276 | -0.620 | -0.043 |
| |DANO|/σ(DANO) | 0.8 | 0.6 | 0.7 |
| Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
| 2.482 Å | 1.000, 1.000, 1.000 |
| 1.710 Å | 0.000, 0.000, 0.000 |
| 2.045 Å | 0.000, 0.000, 0.000 |
| Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 37.5% MPD/PEG1000/PEG3350 + 0.1M Carboxylic acids (Sodium formate, ammonium acetate, sodium citrate tribasic dihydrate, potassium sodium tartrate tetrahydrate, sodium oxamate) + 0.1M MES/Imidazole pH 7.5 |
