7P4J
Crystal structure of Autotaxin and tetrahydrocannabinol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97624 |
Spacegroup name | P 1 |
Unit cell lengths | 53.705, 60.979, 63.603 |
Unit cell angles | 103.15, 97.39, 94.23 |
Refinement procedure
Resolution | 61.240 - 1.790 |
R-factor | 0.1851 |
Rwork | 0.183 |
R-free | 0.24100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xr9 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.997 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17_3644) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.240 | 1.975 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.169 | 1.630 |
Number of reflections | 47909 | 16845 |
<I/σ(I)> | 10 | 1.4 |
Completeness [%] | 91.6 | 60.4 |
Redundancy | 9.2 | 7 |
CC(1/2) | 0.997 | 0.490 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 303 | 18-22% (m/v) PEG3350, 0.1-0.3 M NH4I and 0.3 M NaSCN |