1S5N
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 | 86.031, 92.854, 98.312 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 0.950 |
Rwork | 0.106 |
R-free | 0.22900 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | STREPTOMYCES OLIVOCHROMOGENES XYLOSE ISOMERASE - PDB ID 1XYA |
RMSD bond length | 0.018 |
RMSD bond angle | 0.033 |
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 | 1.010 |
High resolution limit [Å] | 0.950 | 0.950 |
Rmerge | 0.042 | 0.440 |
Number of reflections | 234193 | 36904 * |
<I/σ(I)> | 25.5 | 2.7 |
Completeness [%] | 92.3 | 84 |
Redundancy | 4.5 | 2.6 |
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) |