4ZGA
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 |
| Unit cell lengths | 53.672, 64.001, 70.505 |
| Unit cell angles | 99.44, 108.39, 98.61 |
Refinement procedure
| Resolution | 49.740 - 2.600 |
| R-factor | 0.21136 |
| Rwork | 0.208 |
| R-free | 0.27421 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.604 |
| 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 | 2.690 |
| High resolution limit [Å] | 2.600 | 5.600 | 2.600 |
| Rmerge | 0.070 | 0.035 | 0.391 |
| Total number of observations | 51475 | ||
| Number of reflections | 26104 | ||
| <I/σ(I)> | 6.4 | ||
| Completeness [%] | 97.9 | 95.8 | 97.8 |
| Redundancy | 2 | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 20% PEG 3350, 0.3 M KSCN |
