1DWQ
Crystal Structure of Hydroxynitrile Lyase from Manihot esculenta in Complex with Substrates Acetone and Chloroacetone:Implications for the Mechanism of Cyanogenesis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | MARRESEARCH |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 104.500, 104.500, 189.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.200 |
| R-factor | 0.207 |
| Rwork | 0.207 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 * |
| RMSD bond angle | 23.600 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.074 * | 0.159 * |
| Total number of observations | 207542 * | |
| Number of reflections | 54130 | |
| <I/σ(I)> | 7.5 | 3.1 |
| Completeness [%] | 96.7 | 98.2 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 5.4 | Lauble, H., (1999) Acta Crystallogr., D55, 904. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 30 (mg/ml) | |
| 2 | 1 | reservoir | PEG8000 | 5 (%) | |
| 3 | 1 | reservoir | MPD | 16 (%) | |
| 4 | 1 | reservoir | sodium citrate | 100 (mM) |
