4PL5
Crystal structure of murine IRE1 in complex with OICR573 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-02 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 319.220, 63.030, 140.780 |
| Unit cell angles | 90.00, 99.49, 90.00 |
Refinement procedure
| Resolution | 48.267 - 3.400 |
| R-factor | 0.2247 |
| Rwork | 0.222 |
| R-free | 0.28520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pl3 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.178 |
| Data reduction software | XDS (2.5.0) |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: dev_1175)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.270 | 3.600 |
| High resolution limit [Å] | 3.400 | 3.400 |
| Number of reflections | 36765 | |
| <I/σ(I)> | 8.69 | 1.74 |
| Completeness [%] | 94.5 | 97.3 |
| Redundancy | 3.71 | 3.71 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M HEPES, 12% PEG8000, 8% ethylene glycol |
