6AWQ
Anomalous chloride signal reveals the position of sertraline complexed with the serotonin transporter at the central site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-04-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.771 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 130.550, 165.900, 142.660 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.989 - 4.046 |
| R-factor | 0.2714 |
| Rwork | 0.269 |
| R-free | 0.31610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6awo |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.908 |
| 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] | 20.000 | 4.190 |
| High resolution limit [Å] | 4.050 | 4.050 |
| Rmerge | 0.104 | 0.598 |
| Number of reflections | 23959 | 1230 |
| <I/σ(I)> | 11.09 | 2.48 |
| Completeness [%] | 99.9 | 98.1 |
| Redundancy | 10.1 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 50 mM Tris-HCl pH 8.5, 40 mM Li2SO4, 40 mM Na2SO4, 35% PEG 400, 0.5% 6-aminohexanoic acid |
