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 |