5EUD
S1P Lyase Bacterial Surrogate bound to N-(1-(4-(3-hydroxyprop-1-yn-1-yl)phenyl)-2-((4-methoxy-2,5-dimethylbenzyl)amino)ethyl)-5-methylisoxazole-3-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-14 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.940, 85.126, 129.507 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.750 - 2.240 |
| R-factor | 0.1644 |
| Rwork | 0.162 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3eue |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | HKL-2000 |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 64.800 |
| High resolution limit [Å] | 2.240 |
| Number of reflections | 45469 |
| <I/σ(I)> | 11.5 |
| Completeness [%] | 100.0 |
| Redundancy | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 296 | 12.5% (w/v) PEG 3350, 0.05M Bis-Tris, pH 6.5 |
