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 |