9R6U
Crystal structure of E. coli Adenylate kinase K47A mutant in complex with inhibitor Ap5A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-15 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 73.763, 79.057, 83.115 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.240 - 1.770 |
| Rwork | 0.192 |
| R-free | 0.22790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.123 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | MrBUMP |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.240 | 1.830 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.056 | |
| Rpim | 0.048 | |
| Number of reflections | 45314 | 3309 |
| <I/σ(I)> | 12.4 | |
| Completeness [%] | 94.4 | 70 |
| Redundancy | 3.9 | 3.2 |
| CC(1/2) | 0.324 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.4 | 291 | 30% (w/v) PEG 4000, 0.2 M ammonium sulfate, 0.1 M sodium acetate |
