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 |