4XY6
Crystal Structure of mutant (Thr68Ala) Hypothetical Thioesterase Protein SP_1851 from Streptococcus pneumoniae TIGR4
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 | 2014-12-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 2 2 2 |
| Unit cell lengths | 46.370, 119.180, 48.220 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.576 - 2.000 |
| R-factor | 0.1803 |
| Rwork | 0.178 |
| R-free | 0.22020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i82 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.899 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.170 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.090 | 0.146 |
| Number of reflections | 9368 | |
| <I/σ(I)> | 13.1 | 8.3 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 6.1 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 296 | 14% PEG3350, 100mM Tris pH6.0, 200mM magnesium chloride. |
