4PEE
Crystal structure of a bacterial fucosidase with inhibitor 1-phenyl-4-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]triazole
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 | 2014-02-02 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.040, 187.590, 97.700 |
| Unit cell angles | 90.00, 94.26, 90.00 |
Refinement procedure
| Resolution | 97.430 - 1.950 |
| R-factor | 0.1926 |
| Rwork | 0.191 |
| R-free | 0.22900 |
| Structure solution method | AB INITIO PHASING |
| Starting model (for MR) | 4jfv |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.530 |
| Data scaling software | Aimless (0.2.17) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.890 | 55.890 | 1.980 |
| High resolution limit [Å] | 1.950 | 10.680 | 1.950 |
| Rmerge | 0.081 | 0.047 | 0.827 |
| Rpim | 0.047 | 0.026 | 0.474 |
| Total number of observations | 554820 | 3620 | 27355 |
| Number of reflections | 143082 | ||
| <I/σ(I)> | 8.8 | 22.1 | 1.7 |
| Completeness [%] | 98.2 | 98.9 | 97.4 |
| Redundancy | 3.9 | 3.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291.15 | 20% PEG 3350, 0.2 M ammonium sulfate, 0.1 M imidazole |
