4ZG6
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-225 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 |
| Unit cell lengths | 63.616, 70.488, 107.374 |
| Unit cell angles | 104.65, 99.27, 99.86 |
Refinement procedure
| Resolution | 34.690 - 1.800 |
| R-factor | 0.22259 |
| Rwork | 0.220 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nko |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.508 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 3.880 | 1.800 |
| Rmerge | 0.057 | 0.031 | 0.664 |
| Total number of observations | 303694 | ||
| Number of reflections | 154081 | ||
| <I/σ(I)> | 7.3 | ||
| Completeness [%] | 96.2 | 94.9 | 96 |
| Redundancy | 2 | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 20% PEG 3350, 0.4 M NaSCN |
