4ALW
Benzofuropyrimidinone Inhibitors of Pim-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 155 |
| Detector technology | CCD |
| Collection date | 2007-01-04 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.449, 97.449, 81.003 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.420 - 1.920 |
| R-factor | 0.15781 |
| Rwork | 0.155 |
| R-free | 0.20731 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE PIM1 STRUCTURE |
| RMSD bond length | 0.031 |
| RMSD bond angle | 2.238 |
| 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] | 37.420 | 2.030 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.070 | 1.280 |
| Number of reflections | 33275 | |
| <I/σ(I)> | 17.33 | 1.6 |
| Completeness [%] | 97.9 | 95.2 |
| Redundancy | 7.4 | 5.92 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | pH 7.2 |
