2Q5L
X-ray structure of phenylpyruvate decarboxylase in complex with 2-(1-hydroxyethyl)-3-deaza-ThDP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X11 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-10-01 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8157 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 99.978, 179.050, 120.858 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.500 - 1.850 |
R-factor | 0.17 |
Rwork | 0.170 |
R-free | 0.20400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nxw |
RMSD bond length | 0.009 |
RMSD bond angle | 1.458 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.500 | 1.920 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 90993 | |
<I/σ(I)> | 24.1 | 3.9 |
Completeness [%] | 98.3 | 96 |
Redundancy | 7.5 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 15% PEG4000, 10% glycerol, 100 mM Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |