4KC2
Structure of the blood group glycosyltransferase AAglyB in complex with a pyridine inhibitor as a neutral pyrophosphate surrogate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-07-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.873 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 52.880, 149.900, 80.030 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.320 - 1.700 |
R-factor | 0.1772 |
Rwork | 0.176 |
R-free | 0.20500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ioi |
RMSD bond length | 0.006 |
RMSD bond angle | 1.064 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.900 | |
High resolution limit [Å] | 1.700 | 20.000 | 1.700 |
Rmerge | 0.143 | 0.050 | 0.664 |
Number of reflections | 35437 | 29 | 9913 |
<I/σ(I)> | 11.44 | 30.36 | 3.02 |
Completeness [%] | 100.0 | 90.6 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 13% or 15% PEG 3350, 50 mM or 150 mM ammonium sulfate and 50 mM MOPS pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 293K |