4K18
Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-11-07 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.00 |
Spacegroup name | P 65 |
Unit cell lengths | 95.545, 95.545, 80.060 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.372 - 2.051 |
R-factor | 0.1859 |
Rwork | 0.184 |
R-free | 0.21970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.916 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1334) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.120 |
High resolution limit [Å] | 2.050 | 4.420 | 2.050 |
Rmerge | 0.059 | 0.045 | 0.458 |
Number of reflections | 26122 | ||
<I/σ(I)> | 15.9 | ||
Completeness [%] | 99.9 | 99.7 | 100 |
Redundancy | 7.1 | 7.1 | 7.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG4000, 0.2 M lithium sulfate, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |