5FIU
Binding and structural studies of a 5,5-difluoromethyl adenosine nucleoside with the fluorinase enzyme
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-06-19 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 76.260, 129.160, 182.330 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.670 - 1.840 |
| R-factor | 0.17915 |
| Rwork | 0.178 |
| R-free | 0.19983 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rqp |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.505 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.670 | 1.890 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.080 | 0.700 |
| Number of reflections | 77902 | |
| <I/σ(I)> | 17.2 | 2.8 |
| Completeness [%] | 99.9 | 99.2 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.5 | 40% PEG-MME (2K), 0.1 M SODIUM CITRATE PH 4.5 AND 0.12 M AMMONIUM TARTRATE |
