2H7Z
Crystal structure of irditoxin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-02-02 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.006768 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 33.679, 52.106, 45.031 |
| Unit cell angles | 90.00, 106.29, 90.00 |
Refinement procedure
| Resolution | 45.000 - 1.500 |
| R-factor | 0.216 |
| Rwork | 0.214 |
| R-free | 0.23990 |
| Structure solution method | MIRAS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.770 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MLPHARE |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.000 | 1.120 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Number of reflections | 53091 | |
| Completeness [%] | 87.0 | 44.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 10% PEG 5000, 100mM NaBr, 100mM Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
