4MM4
Crystal structure of LeuBAT (delta13 mutant) in complex with paroxetine
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 | 2013-02-14 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.424, 92.085, 84.772 |
| Unit cell angles | 90.00, 94.78, 90.00 |
Refinement procedure
| Resolution | 37.313 - 2.886 |
| R-factor | 0.2205 |
| Rwork | 0.219 |
| R-free | 0.24120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.827 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 3.000 |
| High resolution limit [Å] | 2.886 | 2.886 |
| Rmerge | 0.114 | 0.730 |
| Number of reflections | 30223 | |
| <I/σ(I)> | 11 | 1.2 |
| Completeness [%] | 98.8 | 95 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 9.4 | 293 | 100 mM glycine (pH9.4), 0.1M Li2SO4, 29%-31% PEG400, VAPOR DIFFUSION, temperature 293K |
