5N4R
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2-(azepan-1-yl)-1-(1H-indol-3-yl)propan-1-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 65 |
| Unit cell lengths | 98.121, 98.121, 80.457 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.060 - 2.130 |
| R-factor | 0.1618 |
| Rwork | 0.160 |
| R-free | 0.19330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3we8 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.794 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.260 |
| High resolution limit [Å] | 2.130 | 2.130 |
| Rmeas | 0.075 | 0.542 |
| Number of reflections | 24738 | 3965 |
| <I/σ(I)> | 16.46 | 3.53 |
| Completeness [%] | 99.9 | 99.6 |
| Redundancy | 6.89 | 7.01 |
| CC(1/2) | 0.990 | 0.880 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | HHEPES Li2SO4 Glycerol DTT BIS-TRIS-propane PEG3350 Ethylene-glycol DMSO |
