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. |
