4ALU
Benzofuropyrimidinone Inhibitors of Pim-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 155 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-10-13 |
| Detector | RIGAKU RAXIS-IV |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.162, 97.162, 81.053 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.510 - 2.600 |
| R-factor | 0.18391 |
| Rwork | 0.181 |
| R-free | 0.24759 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE STRUCTURE OF PIM1 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.780 |
| 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] | 26.510 | 3.080 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.100 | 0.220 |
| Number of reflections | 12791 | |
| <I/σ(I)> | 5.6 | 3.25 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.16 | 6.15 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | pH 7.2 |
