4ZG9
Structural basis for inhibition of human autotaxin by four novel compounds
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-10-10 |
| Detector | RAYONIX MX-325 |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 127.460, 209.991, 188.193 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.860 - 2.950 |
| R-factor | 0.1825 |
| Rwork | 0.179 |
| R-free | 0.24380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.656 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.060 |
| High resolution limit [Å] | 2.950 | 6.350 | 2.950 |
| Rmerge | 0.157 | 0.091 | 0.810 |
| Total number of observations | 260101 | ||
| Number of reflections | 53975 | ||
| <I/σ(I)> | 6.2 | ||
| Completeness [%] | 99.3 | 97.2 | 99.9 |
| Redundancy | 4.8 | 4.6 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 10% PEG 3350, 4% Tacsimate pH 6.0 |
