2CIF
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] | 293 |
| Detector technology | CCD |
| Collection date | 2003-11-20 |
| Detector | ADSC CCD |
| Spacegroup name | F 41 3 2 |
| Unit cell lengths | 141.820, 141.820, 141.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.800 |
| R-factor | 0.227 |
| Rwork | 0.225 |
| R-free | 0.29000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cc9 |
| RMSD bond length | 0.038 |
| RMSD bond angle | 3.324 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.970 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.130 | 0.660 |
| Number of reflections | 32836 | |
| <I/σ(I)> | 16.31 | 3.64 |
| Completeness [%] | 98.8 | 100 |
| Redundancy | 10 | 10.32 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 0.1 M TRIS-HCL, 8% W/V PEG 8000 (8.5), 2.3 M NACL, pH 7.50 |
