6AWN
X-ray structure of the S439T human serotonin transporter complexed with paroxetine at the central site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-08-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 129.150, 162.840, 140.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.258 - 3.620 |
| R-factor | 0.2562 |
| Rwork | 0.256 |
| R-free | 0.26300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5i6x |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.057 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((dev_2597)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.258 | 3.730 |
| High resolution limit [Å] | 3.620 | 3.620 |
| Rmerge | 0.062 | 0.416 |
| Number of reflections | 28860 | 1529 |
| <I/σ(I)> | 8.98 | 1.73 |
| Completeness [%] | 92.6 | 90.7 |
| Redundancy | 2.6 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M Tris-HCl pH 8.5, 40 mM Li2S04, 40 mM Na2S04, 34.5% PEG 400, 0.5% 6-aminohexanoic acid |
