4JFV
Crystal structure of a bacterial fucosidase with iminosugar inhibitor (2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-03-08 |
| Detector | PILATUS 2M |
| Wavelength(s) | 0.91730 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.540, 187.001, 97.671 |
| Unit cell angles | 90.00, 94.19, 90.00 |
Refinement procedure
| Resolution | 97.409 - 1.880 |
| R-factor | 0.1915 |
| Rwork | 0.190 |
| R-free | 0.22190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wvv |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.659 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 97.409 | 38.878 | 1.980 |
| High resolution limit [Å] | 1.714 | 5.950 | 1.880 |
| Rmerge | 0.046 | 0.434 | |
| Total number of observations | 24054 | 77017 | |
| Number of reflections | 155289 | ||
| <I/σ(I)> | 10.9 | 10.9 | 1.7 |
| Completeness [%] | 96.7 | 99.6 | 95 |
| Redundancy | 4 | 4.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291.5 | 0.13M ammonium sulfate, 16% PEG 6K, 0.1M imidazole pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.5K |
