6S0E
Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 in complex with N-Acetyl-2,3-dehydro-2-deoxyneuraminic acid
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 | 2018-09-21 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9159 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 63.418, 78.756, 112.820 |
Unit cell angles | 90.00, 94.96, 90.00 |
Refinement procedure
Resolution | 64.580 - 1.900 |
R-factor | 0.2531 |
Rwork | 0.250 |
R-free | 0.30670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6rzd |
RMSD bond length | 0.012 |
RMSD bond angle | 1.841 |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 78.760 | 78.760 | 1.930 |
High resolution limit [Å] | 1.900 | 10.230 | 1.900 |
Rmerge | 0.170 | 0.115 | 0.553 |
Rmeas | 0.198 | 0.131 | 0.655 |
Rpim | 0.099 | 0.061 | 0.342 |
Total number of observations | 345513 | 2550 | 16968 |
Number of reflections | 87227 | 603 | 4452 |
<I/σ(I)> | 5 | 7.5 | 2.5 |
Completeness [%] | 99.9 | 99.8 | 99.9 |
Redundancy | 4 | 4.2 | 3.8 |
CC(1/2) | 0.910 | 0.985 | 0.756 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 0.2 M potassium bromide, 15% PEG 4000, 0.1 M sodium acetate |