3AC8
Crystal structure of pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL32B2 |
Synchrotron site | SPring-8 |
Beamline | BL32B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-12-17 |
Detector | RIGAKU JUPITER 210 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.261, 73.766, 93.010 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 2.300 |
R-factor | 0.22903 |
Rwork | 0.219 |
R-free | 0.31819 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lck |
RMSD bond length | 0.005 |
RMSD bond angle | 1.043 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.580 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.175 | 0.303 |
Number of reflections | 13182 | |
<I/σ(I)> | 7.1 | 4.1 |
Completeness [%] | 98.0 | 99.3 |
Redundancy | 3 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 0.2M (NH4)2SO4, 0.1M SODIUM CACODYLATE, 30% PEG 8000, 0.2% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |