2PX6
Crystal structure of the thioesterase domain of human fatty acid synthase inhibited by Orlistat
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.860, 94.320, 69.720 |
| Unit cell angles | 90.00, 95.82, 90.00 |
Refinement procedure
| Resolution | 39.010 - 2.300 |
| R-factor | 0.22753 |
| Rwork | 0.225 |
| R-free | 0.27276 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1xkt |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.273 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.010 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.060 | 0.230 |
| Number of reflections | 21850 | |
| <I/σ(I)> | 17 | 6.2 |
| Completeness [%] | 96.0 | 76.2 |
| Redundancy | 7.1 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.3 | 298 | 50mM sodium dihydrogen phosphate, 30-35% PEG 3350, 30mM dithiothreitol, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
