4KC1
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 | 52.850, 149.870, 80.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.300 - 1.500 |
R-factor | 0.142 |
Rwork | 0.141 |
R-free | 0.18050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ioi |
RMSD bond length | 0.006 |
RMSD bond angle | 1.117 |
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 | 1.700 | |
High resolution limit [Å] | 1.500 | 20.000 | 1.500 |
Rmerge | 0.085 | 0.032 | 0.587 |
Number of reflections | 51220 | 28 | 15856 |
<I/σ(I)> | 14.47 | 39.33 | 2.99 |
Completeness [%] | 99.9 | 90.3 | 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 |