5N4U
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 5-(2-amino-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-13 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.873 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.911, 97.911, 80.573 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.397 - 2.202 |
| R-factor | 0.1653 |
| Rwork | 0.164 |
| R-free | 0.19780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3we8 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.066 |
| 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 | 2.330 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmeas | 0.063 | 0.541 |
| Number of reflections | 22315 | 3570 |
| <I/σ(I)> | 20.97 | 3.86 |
| Completeness [%] | 99.9 | 99.5 |
| Redundancy | 6.91 | 7.01 |
| CC(1/2) | 0.990 | 0.910 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | HEPES NaCl Glycerol DTT BIS-TRIS-propane PEG3350 Ethylene-glycol DMSO |
