4B2H
COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-21 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | F 41 3 2 |
| Unit cell lengths | 142.005, 142.005, 142.005 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.600 |
| R-factor | 0.16709 |
| Rwork | 0.167 |
| R-free | 0.17759 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ccc |
| RMSD bond length | 0.033 |
| RMSD bond angle | 3.763 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.700 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.073 | 0.625 |
| Number of reflections | 20156 | |
| <I/σ(I)> | 27.5 | 5.2 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 18 | 18 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | pH 7.5 |
