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 |