8UVL
Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 193 |
Detector technology | PIXEL |
Collection date | 2019-04-25 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 67.890, 166.834, 102.950 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.410 - 2.430 |
R-factor | 0.184 |
Rwork | 0.181 |
R-free | 0.25100 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.077 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.810 | 2.520 |
High resolution limit [Å] | 2.430 | 2.430 |
Rmerge | 0.060 | 1.038 |
Rmeas | 0.065 | 1.128 |
Rpim | 0.025 | 0.439 |
Total number of observations | 147282 | 15096 |
Number of reflections | 22437 | 2319 |
<I/σ(I)> | 20.4 | 1.9 |
Completeness [%] | 99.9 | |
Redundancy | 6.6 | 6.5 |
CC(1/2) | 0.999 | 0.798 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 277 | 89mM HEPES pH 7.5, 32% PEG 200, 3% 6-aminohexanoic acid, 100mM lithium chloride |