6W3C
Structure of phosphorylated apo IRE1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-06-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.492, 158.664, 155.944 |
Unit cell angles | 90.00, 91.01, 90.00 |
Refinement procedure
Resolution | 47.485 - 2.300 |
R-factor | 0.2079 |
Rwork | 0.206 |
R-free | 0.24800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5hgi |
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] | 47.485 | 47.485 | 2.308 |
High resolution limit [Å] | 2.300 | 10.636 | 2.300 |
Rmerge | 0.066 | 0.035 | 0.665 |
Rmeas | 0.077 | 0.041 | 0.779 |
Rpim | 0.039 | 0.020 | 0.401 |
Total number of observations | 3751 | 3640 | |
Number of reflections | 195064 | 1036 | 982 |
<I/σ(I)> | 12.5 | 30.2 | 2 |
Completeness [%] | 99.5 | 96.7 | 97.9 |
Redundancy | 3.8 | 3.6 | 3.7 |
CC(1/2) | 0.998 | 0.999 | 0.713 |
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, and 4% pentaerythritol ethoxylate, 4% 1,3-propanediol, 4% 1,3-butanediol |