4DYV
Crystal structure of a short-chain dehydrogenase/reductase SDR from Xanthobacter autotrophicus Py2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-29 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9790 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 71.901, 83.046, 93.503 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.950 - 1.800 |
| R-factor | 0.16799 |
| Rwork | 0.166 |
| R-free | 0.20456 |
| Structure solution method | Phenix_autosol |
| RMSD bond length | 0.031 |
| RMSD bond angle | 2.331 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AutoSol |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.060 | 0.220 |
| Number of reflections | 26195 | |
| <I/σ(I)> | 14.8 | 8 |
| Completeness [%] | 99.7 | 96.8 |
| Redundancy | 14.1 | 14.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293 | 0.1M Na-acetate trihydrate, pH 4.6, 8% PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
