4XHK
PIM1 kinase in complex with Compound 1s
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-04-28 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 65 |
Unit cell lengths | 96.990, 96.990, 80.772 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.110 - 1.900 |
R-factor | 0.1576 |
Rwork | 0.156 |
R-free | 0.18420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1xws |
RMSD bond length | 0.023 |
RMSD bond angle | 2.114 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.061 | 0.028 | 0.384 |
Total number of observations | 170437 | ||
Number of reflections | 33796 | ||
<I/σ(I)> | 15 | ||
Completeness [%] | 99.1 | 94.7 | 99.5 |
Redundancy | 5 | 5.1 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.5 | 298 | 0.1M BisTRIS pH 5.5, 0.2M NaCl, 1.5M Ammonium Sulfate |