4J9W
Crystal structure of the complex of a hydroxyproline epimerase (TARGET EFI-506499, PSEUDOMONAS FLUORESCENS PF-5) with the inhibitor pyrrole-2-carboxylate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-02-14 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 0.9793 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.174, 74.637, 87.048 |
Unit cell angles | 90.00, 105.46, 90.00 |
Refinement procedure
Resolution | 26.188 - 1.600 |
R-factor | 0.1985 |
Rwork | 0.197 |
R-free | 0.23180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2azp |
RMSD bond length | 0.006 |
RMSD bond angle | 1.079 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | AMoRE |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 83.898 | 26.188 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Rmerge | 0.093 | 0.083 | 0.434 |
Total number of observations | 9759 | 46795 | |
Number of reflections | 90740 | ||
<I/σ(I)> | 6.9 | 6.7 | 1.7 |
Completeness [%] | 99.3 | 93 | 99.5 |
Redundancy | 3.6 | 3.5 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | sitting drop vapor diffuction | 5.6 | 298 | Protein (15 mM Hepes pH 8.0, 150 mM NaCl, 5% glycerol, 20 mM PYRROLE-2-CARBOXYLATE), Reservoir (0.17 M Ammonium Acetate, 0.085 M Sodium Citrate pH 5.6, 25.5 %(w/v) PEG 4000, 15 %(v/v) Glycerol), Soak 2 minutes in (Reservoir + 20% Ethylene Glycol, 20 mM PYRROLE-2-CARBOXYLATE), sitting drop vapor diffuction, temperature 298K |