5ZWV
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 | 2013-07-23 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0000 |
Spacegroup name | I 4 |
Unit cell lengths | 121.815, 121.815, 155.365 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.285 - 2.099 |
R-factor | 0.1513 |
Rwork | 0.150 |
R-free | 0.19010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4p6b |
RMSD bond length | 0.007 |
RMSD bond angle | 0.833 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.13_2998)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.285 | 2.174 |
High resolution limit [Å] | 2.099 | 2.099 |
Number of reflections | 65894 | |
<I/σ(I)> | 34.53 | |
Completeness [%] | 99.9 | |
Redundancy | 7.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 4.6 | 287 | 1 M sodium citrate and 100 mM sodium acetate pH 4.6 |