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 |
