6W2B
Anomalous bromine signal reveals the position of Br-paroxetine complexed with the serotonin transporter at the central site
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-30 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.91840 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 128.020, 161.910, 139.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.760 - 4.700 |
R-factor | 0.2611 |
Rwork | 0.259 |
R-free | 0.29330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6awn |
RMSD bond length | 0.008 |
RMSD bond angle | 0.994 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 4.820 |
High resolution limit [Å] | 4.690 | 4.690 |
Rmerge | 0.136 | 0.339 |
Number of reflections | 14667 | 1130 |
<I/σ(I)> | 5.51 | |
Completeness [%] | 99.2 | |
Redundancy | 6.8 | |
CC(1/2) | 0.990 | 0.165 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 50 mM Tris, pH 8.5, 20 mM sodium sulfate, 20 mM lithium chloride, 36% PEG400, 0.5% 6-aminohexanoic acid |