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 |
