4UBU
Structure of a modified C93S variant of the 3-ketoacyl-CoA thiolase FadA5 from M. tuberculosis in complex with CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-10-24 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 127.610, 105.160, 147.660 |
| Unit cell angles | 90.00, 107.33, 90.00 |
Refinement procedure
| Resolution | 58.820 - 3.000 |
| R-factor | 0.24952 |
| Rwork | 0.247 |
| R-free | 0.28728 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ubv |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.456 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.750 | 3.160 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.171 | |
| Number of reflections | 70941 | |
| <I/σ(I)> | 4.6 | 1.3 |
| Completeness [%] | 95.0 | 95 |
| Redundancy | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M Mes, 1.8 M (NH4)2SO4, 10% 1,4-dioxane |
