4PCS
Crystal structure of a bacterial fucosidase with iminosugar (2S,3S,4R,5S)-3,4-dihydroxy-2-[2'-phenyl]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 | 56.370, 188.280, 97.930 |
| Unit cell angles | 90.00, 94.10, 90.00 |
Refinement procedure
| Resolution | 39.250 - 1.770 |
| R-factor | 0.2255 |
| Rwork | 0.224 |
| R-free | 0.26040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wvv |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.448 |
| Data reduction software | iMOSFLM (0.1.27) |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0033) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.250 | 39.250 | 1.800 |
| High resolution limit [Å] | 1.770 | 9.720 | 1.770 |
| Rmerge | 0.111 | 0.030 | 1.720 |
| Rpim | 0.062 | 0.016 | 0.969 |
| Total number of observations | 751195 | 5557 | 37027 |
| Number of reflections | 187759 | ||
| <I/σ(I)> | 6 | 28.7 | 0.7 |
| Completeness [%] | 95.9 | 98.4 | 96.7 |
| Redundancy | 4 | 4.6 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | 0.16 M AS, 14% PEG 6000 0.1 M imidazole |
