6KXY
Human PPAR alpha ligand binding domain in complex with a synthetic agonist (compound B)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL38B1 |
Synchrotron site | SPring-8 |
Beamline | BL38B1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-01-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.548, 61.203, 103.369 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.681 - 2.000 |
R-factor | 0.2142 |
Rwork | 0.209 |
R-free | 0.25710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1i7g |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.550 | 45.550 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.110 | 0.056 | 1.238 |
Total number of observations | 250482 | 2654 | 18529 |
Number of reflections | 20224 | 279 | 1454 |
<I/σ(I)> | 12.6 | 27.9 | 2.3 |
Completeness [%] | 100.0 | 98.7 | 100 |
Redundancy | 12.4 | 9.5 | 12.7 |
CC(1/2) | 0.998 | 0.998 | 0.804 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 100 mM HEPES-NaOH, pH 7.4, 19-23% PEG 4000, 19-23% 1,2-propanediol |