4U6R
Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-09-01 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 76.847, 86.433, 91.818 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.470 - 2.500 |
| R-factor | 0.20386 |
| Rwork | 0.202 |
| R-free | 0.24607 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p23 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.350 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.470 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.089 | 0.457 |
| Number of reflections | 21786 | |
| <I/σ(I)> | 9.7 | 4.52 |
| Completeness [%] | 98.8 | 97.7 |
| Redundancy | 7.3 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.2M Ammonium sulfate, 0.1M HEPES, 25% PEG3350, pH7.5 |
