4MBI
Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 200 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.877, 97.877, 80.625 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.770 - 2.300 |
| R-factor | 0.21484 |
| Rwork | 0.211 |
| R-free | 0.24564 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.705 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.4.0078) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 29.800 |
| High resolution limit [Å] | 2.300 |
| Number of reflections | 17271 |
| Completeness [%] | 80.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.4 | 298 | 10.5% PEG 400, 0.05 M Tris-Cl pH 8.4, 0.3 M NaCl, 0.01 M DTT, 0.01M EDTA, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
