5DWR
Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 160 |
Detector technology | CCD |
Collection date | 2009-05-13 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9765 |
Spacegroup name | P 65 |
Unit cell lengths | 98.233, 98.233, 81.123 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.440 - 2.000 |
R-factor | 0.1748 |
Rwork | 0.173 |
R-free | 0.20220 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.960 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.590 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.194 | 0.436 |
Number of reflections | 30274 | |
<I/σ(I)> | 5.6 | 3.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.1 | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289 | Crystallant: 0.6 to 1.0 mM Ammonium monophosphate (NH4)2HPO4, 200-350 mM sodium chloride, 0.1 M Citrate, pH 5.5, 1ul (10mg/ml) protein : 1ul crystallant |