3KCK
A Novel Chemotype of Kinase Inhibitors
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 |
Collection date | 2005-06-29 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 95.156, 100.803, 67.621 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.200 |
R-factor | 0.244 |
Rwork | 0.225 |
R-free | 0.29600 |
Structure solution method | FOURIER SYNTHESIS |
Data reduction software | d*TREK |
Data scaling software | d*TREK (9.9.3D) |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.410 | 40.410 | 2.280 |
High resolution limit [Å] | 2.200 | 4.740 | 2.200 |
Rmerge | 0.091 | 0.052 | 0.363 |
Total number of observations | 8309 | 7945 | |
Number of reflections | 16675 | ||
<I/σ(I)> | 7.9 | 19.6 | 2.6 |
Completeness [%] | 98.9 | 95.8 | 99.9 |
Redundancy | 4.81 | 4.8 | 4.86 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 298 | 2.1 - 1.5 D-L malic acid, pH 7, vapor diffusion, temperature 298K |