6NVD
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with triazole linked compound 9
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 | 2017-11-15 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.739, 105.909, 151.220 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.484 - 2.440 |
| R-factor | 0.1924 |
| Rwork | 0.189 |
| R-free | 0.24840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6cve |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.901 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.480 | 47.480 | 2.540 |
| High resolution limit [Å] | 2.440 | 8.800 | 2.440 |
| Rmerge | 0.113 | 0.026 | 0.837 |
| Rmeas | 0.117 | 0.027 | 0.868 |
| Rpim | 0.030 | 0.008 | 0.227 |
| Total number of observations | 504292 | 10369 | 54120 |
| Number of reflections | 34737 | 854 | 3792 |
| <I/σ(I)> | 16.7 | 55.1 | 2.8 |
| Completeness [%] | 99.8 | 99.5 | 98.1 |
| Redundancy | 14.5 | 12.1 | 14.3 |
| CC(1/2) | 0.999 | 1.000 | 0.943 |
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. Ligand complex obtained via precipitant ligand exchange |
