3AC4
Crystal structure of triazolo 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 | 2002-07-22 |
Detector | RIGAKU JUPITER 210 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.267, 73.640, 93.098 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 2.700 |
R-factor | 0.21099 |
Rwork | 0.203 |
R-free | 0.28344 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lck |
RMSD bond length | 0.004 |
RMSD bond angle | 0.788 |
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] | 27.770 | 2.850 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.147 | 0.274 |
Number of reflections | 8218 | |
<I/σ(I)> | 8.8 | 4.4 |
Completeness [%] | 98.0 | 99.1 |
Redundancy | 3.2 | 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 |