5N4V
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 2-cyclopropyl-4,5-dimethylthieno[5,4-d]pyrimidine-6-carboxylic acid
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 | 2016-08-27 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 65 |
Unit cell lengths | 98.055, 98.055, 80.493 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.872 - 1.850 |
R-factor | 0.1649 |
Rwork | 0.164 |
R-free | 0.18690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3we8 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.755 |
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 | 1.960 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmeas | 0.098 | 0.524 |
Number of reflections | 37578 | 5983 |
<I/σ(I)> | 13.54 | 2.69 |
Completeness [%] | 99.6 | 98.5 |
Redundancy | 6.65 | 6.84 |
CC(1/2) | 0.990 | 0.920 |
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 |