5DGZ
Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-24 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 65 |
| Unit cell lengths | 98.396, 98.396, 80.181 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.208 - 2.502 |
| R-factor | 0.1818 |
| Rwork | 0.180 |
| R-free | 0.21290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.634 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
| Rmerge | 0.134 | 0.056 | 0.931 |
| Total number of observations | 164936 | ||
| Number of reflections | 15344 | ||
| <I/σ(I)> | 6 | ||
| Completeness [%] | 99.9 | 99.7 | 99.9 |
| Redundancy | 10.7 | 10.9 | 9.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG 4000, 0.2M LiSO4, 0.1M Tris-HCl |
