4PHU
Crystal structure of Human GPR40 bound to allosteric agonist TAK-875
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-22 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.976 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.000, 61.740, 105.700 |
| Unit cell angles | 90.00, 108.90, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.332 |
| R-factor | 0.1999 |
| Rwork | 0.198 |
| R-free | 0.23310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ej4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.118 |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | MOLREP (10.2.35) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.000 | 30.025 | 2.460 |
| High resolution limit [Å] | 2.330 | 7.370 | 2.330 |
| Rmerge | 0.054 | 0.623 | |
| Rmeas | 0.133 | ||
| Rpim | 0.056 | 0.025 | 0.349 |
| Total number of observations | 129016 | 4795 | 11926 |
| Number of reflections | 26022 | ||
| <I/σ(I)> | 8.3 | 19 | 2 |
| Completeness [%] | 98.2 | 98.3 | 90 |
| Redundancy | 5 | 5.5 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 8 | 294 | 29-31% Peg 400,100 mM Tris pH 8.0. 0.2 M Na Malonate,200 uM TAK-875 |
| 1 | LIPIDIC CUBIC PHASE | 8 | 294 | 29-31% Peg 400,100 mM Tris pH 8.0. 0.2 M Na Malonate,200 uM TAK-875 |
