5DLW
Crystal structure of Autotaxin (ENPP2) with tauroursodeoxycholic acid (TUDCA) and lysophosphatidic acid (LPA)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-07-17 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97626 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.197, 93.051, 149.680 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 79.030 - 1.800 |
R-factor | 0.1893 |
Rwork | 0.188 |
R-free | 0.21630 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.466 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.9) |
Phasing software | PHASER (2.5.7) |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.530 | 46.530 | 1.830 |
High resolution limit [Å] | 1.800 | 9.350 | 1.800 |
Rmerge | 0.165 | 0.061 | 2.551 |
Rpim | 0.074 | 0.028 | 1.140 |
Total number of observations | 482264 | 3568 | 25785 |
Number of reflections | 82325 | ||
<I/σ(I)> | 8.6 | 28.7 | 1 |
Completeness [%] | 99.8 | 99 | 99.3 |
Redundancy | 5.9 | 5.3 | 5.8 |
CC(1/2) | 0.995 | 0.996 | 0.259 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 3350, 0.3M sodium thiocyanate, 0.2M sodium iodide, 350 uM TUDCA, 100 uM LPA |