3O2M
Crystal Structure of JNK1-alpha1 isoform complex with a biaryl tetrazol (A-82118)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-11-04 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 158.379, 158.379, 123.959 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.880 - 2.700 |
| R-factor | 0.233 |
| Rwork | 0.233 |
| R-free | 0.26600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.600 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.700 |
| Number of reflections | 46583 |
| Completeness [%] | 94.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 277 | Hanging drop : 2 ul of 10 mg/ml protein plus 2 ul of well solution Well solution : 3.0 M ammonium sulfate, 10 % glycerol Co-crystallization : compounds in DMSO added to the protein solution (0.62 mM compound with protein concentration of 9 mg/ml) more than 1 hour incubation on ice, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
