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 |