1MI3
1.8 Angstrom structure of xylose reductase from Candida tenuis in complex with NAD
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-1 |
Synchrotron site | SSRL |
Beamline | BL9-1 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-01-02 |
Detector | MARRESEARCH |
Wavelength(s) | 0.97 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 180.202, 128.344, 79.949 |
Unit cell angles | 90.00, 90.75, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.800 |
R-factor | 0.1828 |
Rwork | 0.183 |
R-free | 0.21200 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | unpublished model of XR mutant |
RMSD bond length | 0.018 |
RMSD bond angle | 1.700 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.063 | 0.359 |
Total number of observations | 728917 * | |
Number of reflections | 162716 * | |
<I/σ(I)> | 13 | 3 |
Completeness [%] | 98.9 | 98.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion * | 5.6 | 293 | 32% PEG-ME 5K, 350 mM ammonium sulfate, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 7 (mg/ml) | |
2 | 1 | drop | NAD+ | 2.5 (mM) | |
3 | 1 | drop | PEG5000 MME | 16 (%(w/v)) | |
4 | 1 | drop | ammonium sulfate | 175 (mM) | |
5 | 1 | drop | sodium citrate | 50 (mM) | pH5.6 |
6 | 1 | reservoir | PEG5000 MME | 32 (%(w/v)) | |
7 | 1 | reservoir | ammonium sulfate | 350 (mM) | |
8 | 1 | reservoir | sodium citrate | 100 (mM) | pH5.6 |