5O0S
Crystal structure of txGH116 (beta-glucosidase from Thermoanaerobacterium xylolyticum) in complex with unreacted beta Cyclophellitol Cyclosulfate probe ME711
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 | 2017-04-23 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 178.170, 53.731, 83.138 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.390 - 1.160 |
| R-factor | 0.14009 |
| Rwork | 0.139 |
| R-free | 0.16298 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fjs |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.785 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.390 | 1.180 |
| High resolution limit [Å] | 1.160 | 1.160 |
| Rmerge | 0.072 | 2.090 |
| Rpim | 0.040 | 1.140 |
| Number of reflections | 275502 | 13526 |
| <I/σ(I)> | 11.3 | 1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.9 | 7.5 |
| CC(1/2) | 0.999 | 0.515 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 100 mM MES pH 6.5 0.2 M Ammonium Sulfate 16% PEG 3350 |
