4AS0
Cyclometalated Phthalimides as Protein Kinase Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-30 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 65 |
| Unit cell lengths | 99.200, 99.200, 80.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.800 - 2.300 |
| R-factor | 0.17176 |
| Rwork | 0.171 |
| R-free | 0.20127 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bwf |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.442 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.130 | 0.520 |
| Number of reflections | 20098 | |
| <I/σ(I)> | 16.62 | 4.81 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.4 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 200 MM SODIUM CITRATE, 100 MM HEPES, 30 % MPD, PH 7.5 |
