5XY1
Crystal structure of Lyn kinase domain in complex with N-(1H-indazol-6-yl)-8-(piperidin-4-yloxy)-6-propylquinazolin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 5C (4A) |
| Synchrotron site | PAL/PLS |
| Beamline | 5C (4A) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-07-03 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 |
| Unit cell lengths | 128.864, 128.864, 55.123 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.700 |
| R-factor | 0.21581 |
| Rwork | 0.214 |
| R-free | 0.26011 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a4o |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.947 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.750 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.074 | 0.381 |
| Number of reflections | 8833 | 562 |
| <I/σ(I)> | 18.6 | 2.2 |
| Completeness [%] | 99.0 | 97.6 |
| Redundancy | 4.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 23% PEG3350, 0.1M NaCl and 0.1M HEPES pH 7.5 |
