6GTA
Alpha-galactosidase mutant D378A from Thermotoga maritima in complex with intact cyclohexene-based carbasugar mimic of galactose with 3,5 difluorophenyl leaving group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2015-11-22 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.920 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.890, 97.940, 98.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.500 - 2.200 |
| R-factor | 0.17417 |
| Rwork | 0.171 |
| R-free | 0.23659 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5m0x |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.088 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.500 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.104 | 0.737 |
| Rpim | 0.065 | 0.518 |
| Number of reflections | 30612 | 2608 |
| <I/σ(I)> | 13.2 | 2 |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 6.3 | 5.4 |
| CC(1/2) | 0.998 | 0.737 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M MgSO4 20% (w/v) PEG 3350 |
