8FU5
Crystal structure of Fe-CAO1 in complex with piceatannol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 101.192, 101.192, 449.357 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.360 - 2.010 |
| R-factor | 0.17183 |
| Rwork | 0.171 |
| R-free | 0.19578 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.046 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.130 |
| High resolution limit [Å] | 2.010 | 2.010 |
| Rmerge | 0.234 | 2.067 |
| Number of reflections | 179310 | 28387 |
| <I/σ(I)> | 10.54 | 1.18 |
| Completeness [%] | 99.8 | 99.1 |
| Redundancy | 6.8 | 6.8 |
| CC(1/2) | 0.996 | 0.456 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277.15 | 0.1 M HEPES-NaOH pH 7, 42% sodium polyacrylate 2100 |
