1S5M
Xylose Isomerase in Substrate and Inhibitor Michaelis States: Atomic Resolution Studies of a Metal-Mediated Hydride Shift
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 85.865, 92.968, 98.298 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 0.980 |
| Rwork | 0.111 |
| R-free | 0.21000 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | STREPTOMYCES OLIVOCHROMOGENES XYLOSE ISOMERASE - PDB ID 1XYA |
| RMSD bond length | 0.017 |
| RMSD bond angle | 0.032 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.020 |
| High resolution limit [Å] | 0.980 | 0.980 |
| Rmerge | 0.053 | 0.473 |
| Number of reflections | 212189 | 20308 * |
| <I/σ(I)> | 24.1 | 2.3 |
| Completeness [%] | 93.6 | 83.4 |
| Redundancy | 4.6 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 5 * | 2.1M (NH4)2SO4, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 398K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | xylose isomerase | 15 (mg/ml) | |
| 2 | 1 | drop | HEPES | 50 (mM) | pH7.5 |
| 3 | 1 | drop | 10 (mM) | ||
| 4 | 1 | reservoir | ammonium sulfate | 2.1-2.35 (M) |
