5M0E
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 | 2015-06-09 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.618, 61.729, 63.696 |
| Unit cell angles | 103.43, 98.18, 93.50 |
Refinement procedure
| Resolution | 61.150 - 1.950 |
| R-factor | 0.18309 |
| Rwork | 0.181 |
| R-free | 0.22295 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xr9 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.631 |
| Data reduction software | XDS (v1.0) |
| Data scaling software | Aimless (v1.0) |
| Phasing software | PHASER (v1.0) |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 61.150 |
| High resolution limit [Å] | 1.950 |
| Number of reflections | 53155 |
| <I/σ(I)> | 18.9 |
| Completeness [%] | 98.8 |
| Redundancy | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG 3350, NaSCN and NH4I |
