5ZWR
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 | 122.251, 122.251, 155.824 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.940 - 1.690 |
R-factor | 0.156 |
Rwork | 0.156 |
R-free | 0.17770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4p6b |
RMSD bond length | 0.006 |
RMSD bond angle | 0.829 |
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] | 28.940 | 1.750 |
High resolution limit [Å] | 1.690 | 1.690 |
Rmerge | 0.052 | |
Number of reflections | 127327 | |
<I/σ(I)> | 49.85 | |
Completeness [%] | 99.7 | |
Redundancy | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 4.6 | 295 | containing 1 M sodium citrate and 100 mM sodium acetate pH 4.6 |