5ZWQ
Structural Basis for the Enantioselectivity of Est-Y29 toward (S)-ketoprofen
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
Synchrotron site | PAL/PLS |
Beamline | 7A (6B, 6C1) |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-05-15 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0000 |
Spacegroup name | I 4 |
Unit cell lengths | 122.280, 122.280, 155.238 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.130 - 1.797 |
R-factor | 0.1635 |
Rwork | 0.162 |
R-free | 0.18870 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.159 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.130 | 1.861 |
High resolution limit [Å] | 1.797 | 1.797 |
Rmerge | 0.080 | |
Number of reflections | 105326 | |
<I/σ(I)> | 24.71 | |
Completeness [%] | 99.7 | |
Redundancy | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 4.6 | 295 | 1 M sodium citrate, 100 mM sodium acetate pH 4.6 |