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 |
