1KYW
Crystal Structure Analysis of Caffeic Acid/5-hydroxyferulic acid 3/5-O-methyltransferase in complex with 5-hydroxyconiferaldehyde
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2001-02-13 |
Detector | MARRESEARCH |
Wavelength(s) | 1.08 |
Spacegroup name | P 1 2 1 |
Unit cell lengths | 104.473, 61.996, 112.213 |
Unit cell angles | 90.00, 111.27, 90.00 |
Refinement procedure
Resolution | 99.000 * - 2.400 |
R-factor | 0.207 |
Rwork | 0.207 |
R-free | 0.25900 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | partial seleno-methionine model of COMT (unpublished) |
RMSD bond length | 0.009 |
RMSD bond angle | 22.700 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 90.000 | 2.420 |
High resolution limit [Å] | 2.400 | 2.380 |
Rmerge | 0.047 * | 0.420 * |
Total number of observations | 207847 * | |
Number of reflections | 53959 * | |
<I/σ(I)> | 2 | |
Completeness [%] | 89.0 * | 43 * |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 * | 4 * | PEG 8000, calcium actetate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | HEPES-Na | 25 (mM) | pH7.5 |
2 | 1 | drop | 100 (mM) | ||
3 | 1 | drop | dithiothreitol | 1 (mM) | |
4 | 1 | drop | protein | 25 (mg/ml) | |
5 | 1 | reservoir | PEG8000 | 12 (%(w/v)) | |
6 | 1 | reservoir | TAPS-Na+ | 0.05 (M) | pH8.5 |
7 | 1 | reservoir | calcium acetate | 0.25 (M) | |
8 | 1 | reservoir | dithiothreitol | 2. (mM) |