6DL1
Racemic structure of jatrophidin, an orbitide from Jatropha curcas
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-08-26 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21/n 1 |
Unit cell lengths | 20.495, 9.558, 30.021 |
Unit cell angles | 90.00, 94.75, 90.00 |
Refinement procedure
Resolution | 17.559 - 1.029 |
R-factor | 0.1937 |
Rwork | 0.192 |
R-free | 0.21110 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.901 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10_2142: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.920 | 1.050 |
High resolution limit [Å] | 1.029 | 1.029 |
Rmerge | 0.065 | 0.121 |
Number of reflections | 6044 | |
<I/σ(I)> | 13.5 | |
Completeness [%] | 99.4 | |
Redundancy | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M Tris base (pH 8.0), 1 M LiCl, and 20% w/v polyethylene glycol 6000 |