4MBL
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 |
| Collection date | 2007-06-15 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54180 |
| Spacegroup name | P 65 |
| Unit cell lengths | 98.560, 98.560, 80.859 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.360 - 2.600 |
| R-factor | 0.2056 |
| Rwork | 0.201 |
| R-free | 0.24250 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.000 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.147 | 0.763 |
| Number of reflections | 13800 | |
| <I/σ(I)> | 13.7 | 1.9 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 5.3 | 4.8 |
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 |
