6NVF
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 8
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 | 54.401, 104.342, 154.297 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.132 - 1.989 |
| R-factor | 0.1874 |
| Rwork | 0.185 |
| R-free | 0.23030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6cve |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.861 |
| 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] | 46.130 | 46.130 | 2.040 |
| High resolution limit [Å] | 1.990 | 9.110 | 1.990 |
| Rmerge | 0.087 | 0.024 | 0.771 |
| Rmeas | 0.093 | 0.026 | 0.831 |
| Rpim | 0.035 | 0.010 | 0.308 |
| Total number of observations | 443844 | 4332 | 29035 |
| Number of reflections | 61199 | 740 | 4132 |
| <I/σ(I)> | 13.1 | 42.1 | 1.8 |
| Completeness [%] | 99.7 | 99.4 | 96.4 |
| Redundancy | 7.3 | 5.9 | 7 |
| CC(1/2) | 0.999 | 0.999 | 0.871 |
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 |
