6NL4
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with gemcitabine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-02-25 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.514, 106.076, 151.951 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.349 - 1.991 |
| R-factor | 0.1996 |
| Rwork | 0.197 |
| R-free | 0.25170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.867 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.800 | 46.800 | 2.040 |
| High resolution limit [Å] | 1.990 | 8.910 | 1.990 |
| Rmerge | 0.073 | 0.021 | 0.807 |
| Rmeas | 0.078 | 0.023 | 0.870 |
| Rpim | 0.029 | 0.009 | 0.322 |
| Total number of observations | 448314 | 4648 | 30368 |
| Number of reflections | 62085 | 795 | 4314 |
| <I/σ(I)> | 13.8 | 44 | 2 |
| Completeness [%] | 99.6 | 98 | 95.4 |
| Redundancy | 7.2 | 5.8 | 7 |
| CC(1/2) | 0.999 | 1.000 | 0.885 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289.15 | 1.2 - 1.7 M ammonium sulfate, 0.1 M Tris pH 8, 10 - 15% glycerol |
