3VZD
Crystal structure of Sphingosine Kinase 1 with inhibitor and ADP
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC315R |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 102.202, 106.573, 226.020 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.300 |
| R-factor | 0.2086 |
| Rwork | 0.205 |
| R-free | 0.26860 |
| Structure solution method | MAD |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.040 |
| Data scaling software | SCALA (3.2.25) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 113.228 | 96.395 | 2.420 |
| High resolution limit [Å] | 2.300 | 7.270 | 2.300 |
| Rmerge | 0.065 | 0.033 | 0.368 |
| Rmeas | 0.039 | 0.432 | |
| Rpim | 0.020 | 0.223 | |
| Total number of observations | 13368 | 54012 | |
| Number of reflections | 108742 | ||
| <I/σ(I)> | 14.3 | 32.9 | 3.1 |
| Completeness [%] | 98.8 | 99.6 | 97.3 |
| Redundancy | 3.6 | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | sitting drop | 6 | 289 | 1.0-1.4M ammonium sulfate, 0.3-1.3M NaCl, 0.1M Bis-Tris, pH 6.0, sitting drop, temperature 289K |
