3V0M
Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-Gal derived inhibitor (5GW) and H-antigen acceptor
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 | 78.170, 153.250, 52.720 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.053 - 1.680 |
R-factor | 0.1649 |
Rwork | 0.164 |
R-free | 0.19180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2rit |
RMSD bond length | 0.010 |
RMSD bond angle | 1.300 |
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 | 1.720 |
High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
Rmerge | 0.067 | 0.025 | 0.688 |
Number of reflections | 70045 | 898 | 4810 |
<I/σ(I)> | 17.48 | 46.38 | 2.23 |
Completeness [%] | 95.8 | 94.2 | 90.3 |
Redundancy | 5.9 | 5.5 | 4.8 |
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, AND 6-9% PEG-3350 , VAPOR DIFFUSION, HANGING DROP, temperature 295K |