4ALV
Benzofuropyrimidinone Inhibitors of Pim-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 155 |
| Detector technology | CCD |
| Collection date | 2006-11-30 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 65 |
| Unit cell lengths | 96.872, 96.872, 80.844 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.450 - 2.590 |
| R-factor | 0.19469 |
| Rwork | 0.192 |
| R-free | 0.25554 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE PIM1 STRUCTURE |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.776 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.450 | 3.000 |
| High resolution limit [Å] | 2.590 | 2.590 |
| Rmerge | 0.140 | 0.780 |
| Number of reflections | 13533 | |
| <I/σ(I)> | 8 | 2 |
| Completeness [%] | 99.6 | 99.9 |
| Redundancy | 3.96 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | pH 7.2 |
