3V0O
Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-GalNAc derived inhibitor (4GW) and H-antigen acceptor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-01-15 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.91841 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 74.230, 151.680, 52.180 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.664 - 1.650 |
R-factor | 0.1584 |
Rwork | 0.157 |
R-free | 0.19400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2rit |
RMSD bond length | 0.012 |
RMSD bond angle | 1.437 |
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] | 20.000 | 20.000 | 1.800 |
High resolution limit [Å] | 1.650 | 10.000 | 1.650 |
Rmerge | 0.076 | 0.020 | 0.707 |
Number of reflections | 70167 | 328 | 15722 |
<I/σ(I)> | 17.27 | 49.13 | 2.91 |
Completeness [%] | 97.8 | 84.1 | 96.8 |
Redundancy | 7.1 | 5.1 | 7 |
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 |