5OHY
A GH31 family sulfoquinovosidase in complex with aza-sugar inhibitor IFGSQ
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-18 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97951 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 98.290, 168.820, 101.390 |
| Unit cell angles | 90.00, 117.07, 90.00 |
Refinement procedure
| Resolution | 77.700 - 1.770 |
| R-factor | 0.1777 |
| Rwork | 0.177 |
| R-free | 0.19540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | apo |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.657 |
| Data reduction software | xia2 (3.10) |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.800 | 1.820 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.082 | |
| Number of reflections | 284814 | 21079 |
| <I/σ(I)> | 11.9 | 1.1 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 4.2 | 4.1 |
| CC(1/2) | 0.996 | 0.534 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Protein stock at 45 mg/mL in the buffer of 50 mM NaPO4 and 500 mM NaCl is mixed with the precipitant of 0.2 M KSCN, 21% PEG3350, 0.1 M bis-Tris propane pH 6.5, at a ratio of 1.2: 1. |
