5M0S
Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-07 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9801 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.826, 88.857, 77.293 |
| Unit cell angles | 90.00, 103.08, 90.00 |
Refinement procedure
| Resolution | 75.290 - 2.100 |
| R-factor | 0.24018 |
| Rwork | 0.238 |
| R-free | 0.28607 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xr9 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.249 |
| Data reduction software | XDS (1.0) |
| Data scaling software | Aimless (1.0) |
| Phasing software | PHASER (1.0) |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 75.290 |
| High resolution limit [Å] | 2.100 |
| Number of reflections | 50000 |
| <I/σ(I)> | 32.6 |
| Completeness [%] | 97.1 |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG3350, NaSCN and NH4I |
