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 |