2Q5J
X-ray structure of phenylpyruvate decarboxylase in complex with 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 | 2006-05-29 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8162 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 100.541, 179.809, 121.030 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 3.200 |
| R-factor | 0.176 |
| Rwork | 0.176 |
| R-free | 0.28900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nxw |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.313 |
| 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] | 50.000 | 3.310 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Number of reflections | 17865 | |
| <I/σ(I)> | 11 | 3 |
| Completeness [%] | 97.4 | 98.3 |
| Redundancy | 5.9 | 5.9 |
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 |
