5V82
PIM1 kinase in complex with Cpd17 (1-(6-(4,4-difluoropiperidin-3-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-03-14 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.0 |
Spacegroup name | P 65 |
Unit cell lengths | 96.485, 96.485, 80.628 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.779 - 1.888 |
R-factor | 0.1824 |
Rwork | 0.181 |
R-free | 0.19860 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.025 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.779 | 80.650 | 1.839 |
High resolution limit [Å] | 1.833 | 8.504 | 1.833 |
Rmerge | 0.035 | 0.017 | 0.868 |
Rmeas | 0.037 | 0.018 | 0.920 |
Rpim | 0.011 | 0.006 | 0.302 |
Number of reflections | 37600 | ||
<I/σ(I)> | 29.8 | ||
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 10.1 | 9.4 | 9.1 |
CC(1/2) | 1.000 | 1.000 | 0.848 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 0.1 M Tris 8.5, LiSO4, PEG 4000 |