2OFV
crystal structure of aminoquinazoline 1 bound to Lck
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 142.660, 66.890, 78.510 |
Unit cell angles | 90.00, 112.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.000 |
Rwork | 0.274 |
R-free | 0.30100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qpc |
RMSD bond length | 0.010 |
RMSD bond angle | 1.460 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.091 | 0.281 |
Number of reflections | 41290 | |
<I/σ(I)> | 16.2 | 2.5 |
Completeness [%] | 89.1 | 55.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 0.3 M MgAcetate, 5-12.5% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |