7NLX
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 7-(trifluoromethyl)quinolin-4-ol.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 174.480, 174.480, 72.541 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.873 - 2.234 |
| R-factor | 0.197 |
| Rwork | 0.195 |
| R-free | 0.23680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ap9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.963 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.10) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 87.240 | 87.240 | 2.350 |
| High resolution limit [Å] | 2.230 | 7.060 | 2.230 |
| Rmerge | 0.044 | 0.030 | 0.882 |
| Rmeas | 0.047 | 0.033 | 0.945 |
| Rpim | 0.017 | 0.012 | 0.334 |
| Total number of observations | 156940 | 5182 | 20049 |
| Number of reflections | 20098 | 696 | 2605 |
| <I/σ(I)> | 22.3 | 58.4 | 2.2 |
| Completeness [%] | 97.7 | 99.9 | 87.3 |
| Redundancy | 7.8 | 7.4 | 7.7 |
| CC(1/2) | 0.999 | 0.999 | 0.803 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 9.5 | 291 | 1260 mM ammonium sulphate 100 mM CHES pH 9.5 200 mM NaCl |
