3AC2
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] | 93 |
| Detector technology | CCD |
| Collection date | 2002-10-03 |
| Detector | RIGAKU JUPITER 210 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.160, 74.005, 91.658 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 2.100 |
| R-factor | 0.16407 |
| Rwork | 0.157 |
| R-free | 0.22513 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3lck |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.623 |
| 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] | 28.620 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.079 | 0.131 |
| Number of reflections | 17105 | |
| <I/σ(I)> | 14.1 | 9.8 |
| Completeness [%] | 98.8 | 99.9 |
| Redundancy | 3.3 | 3.5 |
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, MPD 5.2%, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
