3R04
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.941, 97.941, 80.629 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 84.820 - 1.700 |
| R-factor | 0.17858 |
| Rwork | 0.177 |
| R-free | 0.20578 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.033 |
| RMSD bond angle | 2.341 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 84.820 |
| High resolution limit [Å] | 1.700 |
| Number of reflections | 45727 |
| Completeness [%] | 99.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 277 | 0.1M imidazole, 1-1.4 M sodium acetate anhydrous, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
