6XDD
Crystal structure of IRE1 in complex with G-3053
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2018-11-29 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.201, 156.816, 157.766 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.619 - 2.400 |
| R-factor | 0.2002 |
| Rwork | 0.198 |
| R-free | 0.23810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6urc |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.773 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.28) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12-2829_final) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.620 | 49.620 | 2.530 |
| High resolution limit [Å] | 2.400 | 7.590 | 2.400 |
| Rmerge | 0.056 | 0.022 | 0.675 |
| Rmeas | 0.061 | 0.024 | 0.730 |
| Rpim | 0.024 | 0.010 | 0.275 |
| Total number of observations | 9613 | 46856 | |
| Number of reflections | 45858 | 1663 | 6738 |
| <I/σ(I)> | 19.2 | 59.5 | 2.4 |
| Completeness [%] | 97.7 | 99.5 | 100 |
| Redundancy | 6.6 | 5.8 | 7 |
| CC(1/2) | 0.999 | 0.999 | 0.909 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 10% 2-propanol, 0.1 M sodium citrate tribasic dihydrate pH 5.0, and 26% PEG400, 4% pentaerythritol ethoxylate (3/4 EO/OH), 4% 1,3-Propanediol |
