3ELJ
Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2006-11-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.745, 71.465, 108.692 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.760 - 1.800 |
| R-factor | 0.18847 |
| Rwork | 0.187 |
| R-free | 0.21538 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q01 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.041 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.760 | 1.847 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.096 | 0.191 |
| Number of reflections | 35293 | |
| <I/σ(I)> | 7.3 | |
| Completeness [%] | 99.3 | 98.5 |
| Redundancy | 3.2 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 18% peg3350, 0.1M sodium Hepes, 15% gylcerol added as a cryoprotectant prior to freezing., pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
