5N6S
Thermotoga maritima family 1 Glycoside hydrolase complexed with Carba-Cyclophellitol transition state mimic
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 | 2016-05-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 1 |
| Unit cell lengths | 71.626, 76.674, 95.257 |
| Unit cell angles | 72.34, 86.39, 85.54 |
Refinement procedure
| Resolution | 72.910 - 2.100 |
| R-factor | 0.24213 |
| Rwork | 0.239 |
| R-free | 0.31007 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1OD0.PDB |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.879 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.920 | 2.140 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.097 | 0.517 |
| Rpim | 0.076 | 0.517 |
| Number of reflections | 109393 | 5304 |
| <I/σ(I)> | 5.2 | 1.4 |
| Completeness [%] | 97.3 | 95.4 |
| Redundancy | 2.7 | 2.5 |
| CC(1/2) | 0.990 | 0.755 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | PEG 4000, calcium acetate, trimethylamine oxide, imidazole |
