4ZG7
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 | P 1 21 1 |
| Unit cell lengths | 61.770, 85.819, 83.855 |
| Unit cell angles | 90.00, 111.34, 90.00 |
Refinement procedure
| Resolution | 37.610 - 1.750 |
| R-factor | 0.1656 |
| Rwork | 0.164 |
| R-free | 0.19470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.494 |
| 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 | 1.810 |
| High resolution limit [Å] | 1.750 | 3.770 | 1.750 |
| Rmerge | 0.061 | 0.032 | 0.494 |
| Total number of observations | 276166 | ||
| Number of reflections | 80774 | ||
| <I/σ(I)> | 6.6 | ||
| Completeness [%] | 98.9 | 99.5 | 98.1 |
| Redundancy | 3.4 | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 20% PEG 3350, 0.2 M NaCl |
