5V80
PIM1 kinase in complex with Cpd1 (1-methyl-4-(3-(6-(piperazin-1-yl)pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one)
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 | 2010-10-20 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | P 65 |
Unit cell lengths | 97.669, 97.669, 80.579 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.834 - 2.252 |
R-factor | 0.1771 |
Rwork | 0.175 |
R-free | 0.21220 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.924 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.834 | 2.022 |
High resolution limit [Å] | 2.020 | 2.020 |
Rmerge | 0.060 | 1.096 |
Rpim | 0.023 | |
Number of reflections | 28768 | 256 |
<I/σ(I)> | 19.9 | 2.3 |
Completeness [%] | 99.6 | 100 |
Redundancy | 7.5 | 7.6 |
CC(1/2) | 1.000 | 0.682 |
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 |