5IPJ
Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolopyrrolone inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-10-04 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.408, 97.408, 80.663 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.120 - 2.100 |
| R-factor | 0.18135 |
| Rwork | 0.179 |
| R-free | 0.22114 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.053 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.079 | 0.440 |
| Number of reflections | 25440 | |
| <I/σ(I)> | 12.9 | 3.3 |
| Completeness [%] | 98.2 | 97.3 |
| Redundancy | 4.2 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 277 | 1.0M LiCl, 0.1M TRIS pH8.0, 20% PEG6K |
