6GWF
Alpha-galactosidase mutant D387A from Thermotoga maritima in complex with intact cyclohexene-based carbasugar mimic of galactose with 2,4-dinitro leaving group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2017-06-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.389, 95.789, 97.453 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.490 - 1.720 |
| R-factor | 0.16643 |
| Rwork | 0.165 |
| R-free | 0.20256 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5m0x |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.305 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.320 | 1.760 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.145 | 2.147 |
| Rpim | 0.106 | 2.615 |
| Number of reflections | 67554 | 4914 |
| <I/σ(I)> | 9.5 | 2.5 |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 5 | 4.9 |
| CC(1/2) | 0.997 | 0.552 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M MgSO4, 20% (w/v) poly(ethylene glycol) (PEG) 3350 |
