5KGK
Crystal structure of PIM1 with inhibitor: 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-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 | 2011-07-25 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91730 |
| Spacegroup name | P 65 |
| Unit cell lengths | 98.330, 98.330, 81.795 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 58.990 - 2.660 |
| R-factor | 0.188 |
| Rwork | 0.187 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dtk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.990 |
| 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] | 58.990 | 2.800 |
| High resolution limit [Å] | 2.660 | 2.660 |
| Rmerge | 0.047 | 0.502 |
| Number of reflections | 13046 | |
| <I/σ(I)> | 35.2 | 4.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 9.3 | 8.5 |
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 |
