4JFW
Crystal structure of a bacterial fucosidase with iminosugar inhibitor (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-09-16 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.2000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.507, 189.982, 97.540 |
| Unit cell angles | 90.00, 94.09, 90.00 |
Refinement procedure
| Resolution | 97.272 - 2.100 |
| R-factor | 0.2087 |
| Rwork | 0.207 |
| R-free | 0.24420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wvv |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.415 |
| Data reduction software | XDS |
| 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] | 97.272 | 67.922 | 2.210 |
| High resolution limit [Å] | 1.720 | 6.640 | 2.100 |
| Rmerge | 0.042 | 0.733 | |
| Total number of observations | 24301 | 105056 | |
| Number of reflections | 118860 | ||
| <I/σ(I)> | 10.4 | 9.5 | 1 |
| Completeness [%] | 99.9 | 99.9 | 99.9 |
| Redundancy | 6.3 | 6.3 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291.5 | 0.12M ammonium sulfate, 14% PEG 6K, 0.1M pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.5K |
