6W3E
Structure of phosphorylated IRE1 in complex with G-0701
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-01-31 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.670, 139.240, 63.950 |
| Unit cell angles | 90.00, 114.90, 90.00 |
Refinement procedure
| Resolution | 55.937 - 2.737 |
| R-factor | 0.2674 |
| Rwork | 0.262 |
| R-free | 0.31690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5hgi |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.777 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.937 | 49.456 | 3.033 |
| High resolution limit [Å] | 2.737 | 13.926 | 3.023 |
| Rmerge | 0.180 | 0.047 | 1.016 |
| Rmeas | 0.218 | 0.056 | 1.251 |
| Rpim | 0.122 | 0.030 | 0.718 |
| Total number of observations | 568 | 544 | |
| Number of reflections | 17906 | 182 | 196 |
| <I/σ(I)> | 5.5 | 15.3 | 1.1 |
| Completeness [%] | 85.4 | 91 | 95.6 |
| Redundancy | 3 | 3.1 | 2.8 |
| CC(1/2) | 0.974 | 0.999 | 0.492 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M HEPES pH 7.5, 0.1 M potassium dihydrogen phosphate, 16 %w/v PEG 8K, 5.2 mM FOS-MEA-10 |
