4Q6R
Crystal structure of human sphingosine-1-phosphate lyase in complex with inhibitor 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 200 |
| Detector technology | PIXEL |
| Collection date | 2010-08-10 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 127.985, 130.532, 68.224 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.660 - 2.400 |
| R-factor | 0.1795 |
| Rwork | 0.178 |
| R-free | 0.20630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hbx |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | DENZO |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.9.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.800 | 2.460 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 45426 | |
| Completeness [%] | 99.8 | 99.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 294 | PEG 3350 20%, TACSIMATE (BUFFERED) 8% PEG, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
