6HX1
IRE1 ALPHA IN COMPLEX WITH imidazo[1,2-b]pyridazin-8-amine compound 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-10-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 144.408, 47.074, 86.369 |
Unit cell angles | 90.00, 112.14, 90.00 |
Refinement procedure
Resolution | 80.000 - 2.140 |
R-factor | 0.21942 |
Rwork | 0.217 |
R-free | 0.26760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4z7g |
RMSD bond length | 0.007 |
RMSD bond angle | 1.251 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.000 | 2.380 |
High resolution limit [Å] | 2.130 | 2.130 |
Rmerge | 0.081 | 0.517 |
Number of reflections | 28816 | |
<I/σ(I)> | 15.83 | |
Completeness [%] | 94.5 | 91.6 |
Redundancy | 3.7 | 3.6 |
CC(1/2) | 0.998 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0 % Isopropanol 10 % PEG4000 0.10 M Na-citrate pH=5.75 Protein at 9mg/mL was in 20 mM TRIS/Cl pH=8.0, 150 mM NaCl, 5 mM DTT, and 2mM compound was added to the protein before setting up trays. |