3VBQ
Exploitation of hydrogen bonding constraints and flat hydrophobic energy landscapes in Pim-1 kinase needle screening and inhibitor design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.709, 97.709, 81.174 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 84.620 - 1.850 |
| R-factor | 0.17775 |
| Rwork | 0.176 |
| R-free | 0.20618 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.234 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 85.000 |
| High resolution limit [Å] | 1.850 |
| Number of reflections | 37698 |
| Completeness [%] | 100.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 277 | 0.1M Imidazole, 1M Sodium acetate , pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
