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 |