5NPF
Crystal structure of txGH116 (beta-glucosidase from Thermoanaerobacterium xylolyticum) in complex with beta Cyclophellitol Cyclosulfate probe ME594
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-07-04 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97949 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 178.180, 53.810, 83.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.570 - 1.380 |
R-factor | 0.12724 |
Rwork | 0.125 |
R-free | 0.16050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5bvu |
RMSD bond length | 0.016 |
RMSD bond angle | 1.740 |
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] | 53.810 | 1.420 |
High resolution limit [Å] | 1.380 | 1.380 |
Rmerge | 0.069 | 0.968 |
Rpim | 0.030 | 0.590 |
Number of reflections | 163829 | 11276 |
<I/σ(I)> | 15.1 | 1.3 |
Completeness [%] | 99.3 | 93.5 |
Redundancy | 6.1 | 3.1 |
CC(1/2) | 0.999 | 0.508 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.2 M Ammonium Sulfate, 23% PEG 3000, 0.1 M MES pH 5.5 |