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 |
