7NNB
Crystal structure of Mycobacterium tuberculosis ArgB in complex with 2,8-bis(trifluoromethyl)quinolin-4-ol.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-03-04 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 173.877, 173.877, 71.906 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.627 - 2.186 |
| R-factor | 0.2017 |
| Rwork | 0.199 |
| R-free | 0.25950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ap9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.978 |
| 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] | 52.000 | 52.000 | 2.300 |
| High resolution limit [Å] | 2.186 | 6.910 | 2.190 |
| Rmerge | 0.039 | 0.017 | 0.840 |
| Rmeas | 0.041 | 0.018 | 0.890 |
| Rpim | 0.014 | 0.006 | 0.293 |
| Total number of observations | 6049 | 28703 | |
| Number of reflections | 21590 | 728 | 3120 |
| <I/σ(I)> | 27.7 | 105.6 | 2.5 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 9.1 | 8.3 | 9.2 |
| CC(1/2) | 1.000 | 1.000 | 0.905 |
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 |
