6W39
Structure of unphosphorylated IRE1 in complex with G-1749
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-04-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 77.707, 82.922, 164.623 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.311 - 1.736 |
R-factor | 0.1968 |
Rwork | 0.195 |
R-free | 0.23460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5hgi |
RMSD bond length | 0.009 |
RMSD bond angle | 1.134 |
Data reduction software | XDS |
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] | 82.312 | 82.312 | 1.940 |
High resolution limit [Å] | 1.736 | 5.452 | 1.743 |
Rmerge | 0.065 | 0.023 | 1.067 |
Rmeas | 0.071 | 0.025 | 1.163 |
Rpim | 0.027 | 0.010 | 0.458 |
Total number of observations | 23793 | 24574 | |
Number of reflections | 76918 | 3845 | 3847 |
<I/σ(I)> | 16.6 | 53.1 | 1.7 |
Completeness [%] | 95.2 | 99.8 | 68.5 |
Redundancy | 6.6 | 6.2 | 6.4 |
CC(1/2) | 0.999 | 0.999 | 0.702 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M MES pH 6.5, 0.2 M magnesium acetate, 18% w/v PEG 8K |