6C9V
Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-06-25 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.03320 |
| Spacegroup name | P 41 |
| Unit cell lengths | 50.084, 50.084, 264.752 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.560 - 1.700 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pkm |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.080 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.560 | 1.760 |
| High resolution limit [Å] | 1.701 | 1.700 |
| Rmerge | 0.098 | 0.514 |
| Number of reflections | 70903 | |
| <I/σ(I)> | 11.01 | 2.22 |
| Completeness [%] | 99.9 | 98.9 |
| Redundancy | 5.1 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 290 | 100 mM HEPES, pH 7.5, 2 M ammonium sulfate, 2% PEG400 |
