2Q5Q
X-ray structure of phenylpyruvate decarboxylase in complex with 3-deaza-ThDP and 5-phenyl-2-oxo-valeric acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE BW7A |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | BW7A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-05-30 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9732 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 74.688, 145.120, 194.107 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.900 - 1.900 |
| R-factor | 0.163 |
| Rwork | 0.163 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nxw |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.430 |
| 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] | 34.900 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 76991 | |
| <I/σ(I)> | 18.4 | 2.45 |
| Completeness [%] | 92.5 | 92 |
| Redundancy | 4.8 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 11% PEG3350, 0.2 M di-ammonium tartrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
