6C9S
Mycobacterium tuberculosis adenosine kinase bound to (2R,3R,4S,5R)-2-(6-([1,1'-biphenyl]-4-ylethynyl)-9H-purin-9-yl)-5-(hydroxymethyl)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 | 2017-02-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 41 |
| Unit cell lengths | 49.910, 49.910, 264.377 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.290 - 2.230 |
| R-factor | 0.201 |
| Rwork | 0.199 |
| R-free | 0.23500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pkm |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.712 |
| 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] | 35.290 | 2.310 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmerge | 0.060 | 0.167 |
| Number of reflections | 31259 | |
| <I/σ(I)> | 26.43 | 10.31 |
| Completeness [%] | 98.9 | 98.3 |
| Redundancy | 6.9 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 290 | 100 mM Bis-Tris, pH 6.5, 2.0 M ammonium sulfate, 2% PEG400 |
