5OHT
A GH31 family sulfoquinovosidase from E. coli in complex with aza-sugar inhibitor IFGSQ
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 | 2016-12-12 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 1 |
| Unit cell lengths | 68.473, 86.269, 86.810 |
| Unit cell angles | 100.76, 113.77, 97.14 |
Refinement procedure
| Resolution | 44.620 - 1.870 |
| R-factor | 0.1678 |
| Rwork | 0.166 |
| R-free | 0.20180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5aee |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.702 |
| Data reduction software | xia2 (3.10) |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.620 | 1.900 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.038 | 0.797 |
| Number of reflections | 140829 | 6956 |
| <I/σ(I)> | 14.8 | 1.2 |
| Completeness [%] | 97.8 | 96.9 |
| Redundancy | 3.5 | 3.6 |
| CC(1/2) | 0.999 | 0.622 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 25 MG/ML-1 PROTEIN IN 50 MM NAPO4 , PH6.5, AND 250 MM NACL BUFFER IS MIXED WITH EQUAL VOLUME OF PRECIPITANT COMPOSED OF 50-60% (V/V) 2-METHYL-2, 4-PENTANEDIOL, 0.1-0.15 M CACL2, AND 20 DEGREE |
