7P4O
Crystal structure of Autotaxin and 9(R)-delta6a,10a-THC
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.99988 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.841, 62.361, 64.356 |
| Unit cell angles | 103.70, 98.37, 93.44 |
Refinement procedure
| Resolution | 60.290 - 1.690 |
| R-factor | 0.1719 |
| Rwork | 0.171 |
| R-free | 0.20580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xr9 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.896 |
| Data reduction software | XDS |
| Data scaling software | pointless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.17_3644) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.290 | 1.750 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.115 | 1.037 |
| Number of reflections | 85240 | 8434 |
| <I/σ(I)> | 7.53 | |
| Completeness [%] | 94.8 | 94.23 |
| Redundancy | 3.5 | |
| CC(1/2) | 0.988 | 0.548 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 303 | 18-22% (m/v) PEG3350, 0.1-0.3 M NH4I and 0.3 M NaSCN rATX: 3mg/mL |
