4MMB
Crystal structure of LeuBAT (delta6 mutant) in complex with sertraline
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-12-16 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 86.189, 87.303, 81.014 |
Unit cell angles | 90.00, 94.51, 90.00 |
Refinement procedure
Resolution | 39.229 - 2.250 |
R-factor | 0.2005 |
Rwork | 0.199 |
R-free | 0.23430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.808 |
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 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.110 | 0.665 |
Number of reflections | 28409 | |
<I/σ(I)> | 13.6 | |
Completeness [%] | 99.2 | 94 |
Redundancy | 3.9 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 100 mM NaPi, pH7.0, 100 mM NaCl, 32-34% PEG300, VAPOR DIFFUSION, HANGING DROP, temperature 293K |