5DLV
Crystal structure of Autotaxin (ENPP2) with tauroursodeoxycholic acid (TUDCA)
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 | PIXEL |
Collection date | 2014-10-21 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.87257 |
Spacegroup name | P 1 |
Unit cell lengths | 62.880, 77.832, 92.437 |
Unit cell angles | 83.84, 79.29, 77.08 |
Refinement procedure
Resolution | 90.610 - 2.000 |
R-factor | 0.1949 |
Rwork | 0.193 |
R-free | 0.22670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xr9 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.435 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.790 | 46.790 | 2.030 |
High resolution limit [Å] | 2.000 | 10.950 | 2.000 |
Rmerge | 0.177 | 0.043 | 1.613 |
Rpim | 0.109 | 0.026 | 0.987 |
Total number of observations | 396989 | 2422 | 18364 |
Number of reflections | 110991 | ||
<I/σ(I)> | 5.6 | 25.3 | 0.8 |
Completeness [%] | 97.9 | 97.1 | 92 |
Redundancy | 3.6 | 3.6 | 3.5 |
CC(1/2) | 0.988 | 0.997 | 0.336 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 3350, 0.3M sodium thiocyanate, 0.2 ammonium iodide, 350 uM TUDCA |