3V0N
Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-GalNAc derived inhibitor (3GW and 4GW)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-2 |
Synchrotron site | MAX II |
Beamline | I911-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-03-26 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.03796 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 78.200, 153.830, 52.400 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.021 - 1.750 |
R-factor | 0.1582 |
Rwork | 0.157 |
R-free | 0.18430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2rit |
RMSD bond length | 0.010 |
RMSD bond angle | 1.246 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.1.4) |
Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.800 |
High resolution limit [Å] | 1.750 | 7.830 | 1.750 |
Rmerge | 0.069 | 0.027 | 0.619 |
Number of reflections | 64658 | 815 | 4688 |
<I/σ(I)> | 17.37 | 45.08 | 3.06 |
Completeness [%] | 99.9 | 96.2 | 100 |
Redundancy | 5.6 | 5.1 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 50 mM MOPS pH 7, 50-200 mM AMMONIUM SULFATE, 50 mM MnCl2, 6-9% PEG-3350 , VAPOR DIFFUSION, HANGING DROP, temperature 295K |