6KB6
X-ray structure of human PPARalpha ligand binding domain-tetradecylthioacetic acid (TTA) co-crystals obtained by delipidation and cross-seeding
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
Synchrotron site | Photon Factory |
Beamline | AR-NE3A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-11 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.755, 61.391, 52.941 |
Unit cell angles | 90.00, 106.47, 90.00 |
Refinement procedure
Resolution | 32.687 - 1.431 |
R-factor | 0.1736 |
Rwork | 0.173 |
R-free | 0.19300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vi8 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.21) |
Phasing software | PHASER (2.7.16) |
Refinement software | PHENIX (1.11.1-2575-000) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.920 | 42.920 | 1.460 |
High resolution limit [Å] | 1.430 | 7.700 | 1.430 |
Rmerge | 0.038 | 0.023 | 0.340 |
Rmeas | 0.045 | 0.028 | 0.405 |
Rpim | 0.024 | 0.015 | 0.217 |
Number of reflections | 50287 | 337 | 2397 |
<I/σ(I)> | 17.9 | 50 | 3.4 |
Completeness [%] | 99.1 | 97.3 | 93 |
Redundancy | 3.4 | 3.3 | 3.3 |
CC(1/2) | 0.999 | 0.999 | 0.895 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 277 | 0.1 M HEPES (pH 7.0), 25 %(w/v) PEG3350 |