5I2A
1,2-propanediol Dehydration in Roseburia inulinivorans; Structural Basis for Substrate and Enantiomer Selectivity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2014-04-15 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 138.206, 183.225, 228.339 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.926 - 2.100 |
| R-factor | 0.1535 |
| Rwork | 0.152 |
| R-free | 0.18340 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.013 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (dev_1639) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.290 | |
| Number of reflections | 168058 | |
| <I/σ(I)> | 22.2 | 2.8 |
| Completeness [%] | 98.9 | 90.3 |
| Redundancy | 6.3 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.125 M sodium acetate, 42 % PEG 400 (w/v), and 0.025 M HEPES pH 7.5 |
