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 |