6HV0
IRE1 kinase/RNase in complex with imidazo[1,2-b]pyridazin-8-amine compound 33
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-04 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 144.040, 46.050, 86.340 |
Unit cell angles | 90.00, 112.71, 90.00 |
Refinement procedure
Resolution | 32.967 - 2.730 |
R-factor | 0.2175 |
Rwork | 0.212 |
R-free | 0.26890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4z7g |
RMSD bond length | 0.004 |
RMSD bond angle | 0.844 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.400 | 2.860 |
High resolution limit [Å] | 2.730 | 2.730 |
Rmeas | 0.167 | 0.742 |
Number of reflections | 14150 | 1770 |
<I/σ(I)> | 17.5 | 1.8 |
Completeness [%] | 99.2 | 94.8 |
Redundancy | 3.5 | 2.7 |
CC(1/2) | 0.986 | 0.584 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% polyethylene glycol 3350, 0.2 M sodium acetate and 0.1 bis-tris propane (pH 6.5) |