4JFT
Crystal structure of a bacterial fucosidase with iminosugar inhibitor N-desmethyl-4-epi-(+)-Codonopsinine
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 | 67.495, 94.646, 96.905 |
| Unit cell angles | 90.00, 90.87, 90.00 |
Refinement procedure
| Resolution | 96.890 - 2.100 |
| R-factor | 0.1825 |
| Rwork | 0.181 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4j27 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.636 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 96.894 | 28.963 | 2.210 |
| High resolution limit [Å] | 1.560 | 6.640 | 2.100 |
| Rmerge | 0.025 | 0.477 | |
| Total number of observations | 10392 | 45672 | |
| Number of reflections | 70382 | ||
| <I/σ(I)> | 13.3 | 23.9 | 1.6 |
| Completeness [%] | 98.9 | 98.6 | 99.7 |
| Redundancy | 4.2 | 4.5 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291.5 | 0.13 M ammonium sulfate, 12% PEG 6K, 0.1 M imidazole pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 291.5K |
