9DRS
Crystal structure of M. tuberculosis PheRS-tRNA complex bound to inhibitor D-116
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-28 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 146.676, 64.106, 188.334 |
| Unit cell angles | 90.00, 111.21, 90.00 |
Refinement procedure
| Resolution | 46.770 - 2.350 |
| R-factor | 0.2031 |
| Rwork | 0.201 |
| R-free | 0.24990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.450 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.390 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.122 | 0.979 |
| Rpim | 0.486 | |
| Number of reflections | 135377 | 6682 |
| <I/σ(I)> | 16.5 | 1.6 |
| Completeness [%] | 99.5 | 99.5 |
| Redundancy | 6.4 | 4.9 |
| CC(1/2) | 0.990 | 0.549 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | 0.2 M Ammonium Acetate, 0.1 M Hepes pH 7.5, 25 % PEG 3350 |
