4PCT
Crystal structure of a bacterial fucosidase with iminocyclitol (2S,3S,4R,5S)-3,4-dihydroxy-2-ethynyl-5-methylpyrrolidine
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 | 2012-12-16 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.920 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.610, 188.830, 97.720 |
| Unit cell angles | 90.00, 94.30, 90.00 |
Refinement procedure
| Resolution | 38.530 - 2.100 |
| R-factor | 0.2085 |
| Rwork | 0.207 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wvv |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.399 |
| Data reduction software | iMOSFLM (0.1.29) |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 38.530 | 38.530 | 2.140 |
| High resolution limit [Å] | 2.100 | 11.500 | 2.100 |
| Rmerge | 0.119 | 0.054 | 0.684 |
| Rpim | 0.068 | 0.028 | 0.393 |
| Total number of observations | 400515 | 3305 | 18727 |
| Number of reflections | 110866 | ||
| <I/σ(I)> | 7.2 | 20.2 | 1.8 |
| Completeness [%] | 93.5 | 97.5 | 88.8 |
| Redundancy | 3.6 | 4.5 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | 0.16 M ammonium sulfate, 16% PEG 6000, 0.1 M imidazole |
