4PL4
Crystal structure of murine IRE1 in complex with OICR464 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-04 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97919 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 319.110, 62.310, 141.330 |
| Unit cell angles | 90.00, 99.57, 90.00 |
Refinement procedure
| Resolution | 46.599 - 3.000 |
| R-factor | 0.2134 |
| Rwork | 0.210 |
| R-free | 0.27590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pl3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.317 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: dev_1175)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.600 | 3.180 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Number of reflections | 53692 | |
| <I/σ(I)> | 11.08 | 1.33 |
| Completeness [%] | 96.2 | 96.6 |
| Redundancy | 2.25 | 2.24 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M HEPES, 12% PEG8000, 8% ethylene glycol |
