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 |