5NDT
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-3-(2-(thiophen-2-yl)vinyl)-3,4-dihydroquinoxalin-2(1H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-07-02 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.979 |
Spacegroup name | P 65 |
Unit cell lengths | 98.528, 98.528, 80.378 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.664 - 1.985 |
R-factor | 0.1618 |
Rwork | 0.160 |
R-free | 0.19410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3we8 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.756 |
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 | 2.110 |
High resolution limit [Å] | 1.985 | 1.985 |
Rmeas | 0.050 | 0.561 |
Number of reflections | 30602 | 4883 |
<I/σ(I)> | 25.56 | 5.48 |
Completeness [%] | 99.7 | 99.4 |
Redundancy | 8.39 | 8.34 |
CC(1/2) | 0.990 | 0.950 |
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 |