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 |