5KGE
Crystal structure of PIM1 with inhibitor: 5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine
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 | 2011-06-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 65 |
| Unit cell lengths | 96.860, 96.860, 80.783 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 58.190 - 2.230 |
| R-factor | 0.196 |
| Rwork | 0.196 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dtk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| 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] | 58.190 | 2.350 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmerge | 0.067 | 0.571 |
| Number of reflections | 21136 | |
| <I/σ(I)> | 24.4 | 4.7 |
| Completeness [%] | 99.7 | 100 |
| 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 |
