6NVE
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 7
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 | 53.660, 104.420, 153.510 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.530 - 2.000 |
| R-factor | 0.1799 |
| Rwork | 0.177 |
| R-free | 0.23210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6cve |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.839 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.170 | 43.170 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.081 | 0.040 | 0.208 |
| Rmeas | 0.088 | 0.044 | 0.224 |
| Rpim | 0.033 | 0.018 | 0.083 |
| Total number of observations | 418592 | 4138 | 30866 |
| Number of reflections | 59232 | 752 | 4321 |
| <I/σ(I)> | 15 | 24.9 | 6.8 |
| Completeness [%] | 100.0 | 98.3 | 100 |
| Redundancy | 7.1 | 5.5 | 7.1 |
| CC(1/2) | 0.998 | 0.999 | 0.981 |
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 |
