3IOI
Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-Gal derived inhibitor (1GW)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-5 |
| Synchrotron site | MAX II |
| Beamline | I911-5 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-05-29 |
| Detector | MAR555 FLAT PANEL |
| Wavelength(s) | 0.90772 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 52.160, 148.440, 79.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.644 - 1.450 |
| R-factor | 0.16 |
| Rwork | 0.159 |
| R-free | 0.17500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2rit |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.418 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (1.3.3) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.600 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.084 | 0.681 |
| Number of reflections | 54487 | 13715 |
| <I/σ(I)> | 17.34 | 2.9 |
| Completeness [%] | 99.6 | 99.3 |
| Redundancy | 11.07 | 7.25 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 292 | 50 mM MOPS pH 7, 50-200 mM ammonium sulfate, 50 mM MnCl2, and 6-9% PEG-3350, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
