7Z3L
Autotaxin in complex with hybrid compound ziritaxestat (GLPG1690)
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-05 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 0.999995 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.842, 88.709, 77.030 |
Unit cell angles | 90.00, 102.83, 90.00 |
Refinement procedure
Resolution | 45.920 - 2.400 |
Rwork | 0.241 |
R-free | 0.25460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xr9 |
RMSD bond length | 0.002 |
RMSD bond angle | 1.199 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.920 | 45.920 | 2.490 |
High resolution limit [Å] | 2.400 | 8.980 | 2.400 |
Rmerge | 0.081 | 0.023 | 0.752 |
Rmeas | 0.111 | 0.032 | 1.032 |
Rpim | 0.076 | 0.022 | 0.703 |
Number of reflections | 32271 | 641 | 3354 |
<I/σ(I)> | 8.2 | ||
Completeness [%] | 99.8 | 99.2 | 99.5 |
Redundancy | 3.4 | 3.5 | 3.5 |
CC(1/2) | 0.996 | 0.998 | 0.766 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | ATX was incubated with each screened compound at a 1:10 (protein:compound) ratio for at least 30 minutes. Crystals were grown for at least 7 days in a 24-well optimization screen: 18 to 20% PEG 3350, 0.1 to 0.4 M NaSCN, and 0.1 to 0.4 M NH4I. |