5KGD
Crystal structure of PIM1 with inhibitor: 2-pyridin-3-yl-1~{H}-benzimidazole
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 | PIXEL |
| Collection date | 2011-06-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.585, 97.585, 80.962 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.190 - 1.980 |
| R-factor | 0.163 |
| Rwork | 0.162 |
| R-free | 0.18400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dtk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.190 | 2.090 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.048 | 0.114 |
| Number of reflections | 30275 | |
| <I/σ(I)> | 23.1 | 4.8 |
| Completeness [%] | 99.2 | 99.2 |
| Redundancy | 11.3 | 11.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | 18% PEG 3350, 0.2 M Na2SO4, 6% ethylene glycol, 0.1 M Tris, pH 7.3 |
