4UBT
Structure of the C93S variant of the 3-ketoacyl-CoA thiolase FadA5 from M. tuberculosis in complex with a steroid and CoA.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-06-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91842 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.660, 100.180, 107.950 |
| Unit cell angles | 90.00, 99.90, 90.00 |
Refinement procedure
| Resolution | 37.684 - 1.700 |
| R-factor | 0.1461 |
| Rwork | 0.145 |
| R-free | 0.17370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ubv |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.096 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.490 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.075 | |
| Number of reflections | 175728 | |
| <I/σ(I)> | 12.2 | 2.7 |
| Completeness [%] | 99.6 | 99.6 |
| Redundancy | 6 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.7 | 293 | 0.1 M Mes, 23% PEG4000 |
