5I5R
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 I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-02 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.080, 187.699, 97.640 |
Unit cell angles | 90.00, 94.21, 90.00 |
Refinement procedure
Resolution | 67.570 - 2.100 |
R-factor | 0.1971 |
Rwork | 0.195 |
R-free | 0.23610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1mnz |
RMSD bond length | 0.014 |
RMSD bond angle | 1.505 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.2.17) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 67.570 | 67.570 | 2.140 |
High resolution limit [Å] | 2.100 | 11.500 | 2.100 |
Rmerge | 0.096 | 0.047 | 0.891 |
Number of reflections | 116721 | ||
<I/σ(I)> | 6.8 | ||
Completeness [%] | 99.8 | 99.5 | 99.8 |
Redundancy | 3.8 | 3.8 | 3.9 |
CC(1/2) | 0.992 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291.15 | 20% w/v PEG 3350, 0.1 M ammonium sulfate, 0.1 M imidazole |