3N4A
Crystal structure of D-Xylose Isomerase in complex with S-1,2-Propandiol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OTHER |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-05-11 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 93.290, 99.130, 102.630 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.940 |
| R-factor | 0.1464 |
| Rwork | 0.142 |
| R-free | 0.18160 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1xic |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.023 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.970 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Number of reflections | 34311 | |
| <I/σ(I)> | 27.6 | 3.7 |
| Completeness [%] | 93.3 | 88.6 |
| Redundancy | 5 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 20-28% Propandiol, 0.2M MgCl, 50mM MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
