5HHW
Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-10 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.920, 69.160, 89.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.770 - 1.790 |
| R-factor | 0.172 |
| Rwork | 0.171 |
| R-free | 0.19790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | inhouse model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.840 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.360 | |
| Number of reflections | 30264 | |
| <I/σ(I)> | 24.28 | 5.82 |
| Completeness [%] | 87.1 | 100 |
| Redundancy | 7.16 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 298 | 18% Peg3000, 0.1M Tris pH7.5 |
