5OHI
Crystal structure of autotaxin in complex with BI-2545
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-04-12 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.90996 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.057, 93.779, 75.695 |
| Unit cell angles | 90.00, 94.91, 90.00 |
Refinement procedure
| Resolution | 39.820 - 1.660 |
| R-factor | 0.171 |
| Rwork | 0.170 |
| R-free | 0.20000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nkm |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS (May 1 2016) |
| Data scaling software | autoPROC (1.1.7) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.417 | 1.722 |
| High resolution limit [Å] | 1.660 | 1.662 |
| Rmerge | 0.064 | 3.334 |
| Rpim | 0.040 | 2.180 |
| Number of reflections | 98475 | 188 |
| <I/σ(I)> | 11.3 | 0.39 |
| Completeness [%] | 69.1 | 2 |
| Redundancy | 3.5 | 3.3 |
| CC(1/2) | 0.998 | 0.079 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 1 %w/v Polyvinylpyrolidine (PVP K15)21 %w/v Polyethylene glycol 3,350, 0.2 M ZnSO4, 0.5 M KSCN and 0.1 M BIS-TRIS at pH8.0 |
