3KFA
Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-01 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.470, 59.980, 123.550 |
| Unit cell angles | 90.00, 89.99, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.220 |
| R-factor | 0.201 |
| Rwork | 0.187 |
| R-free | 0.20100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1iep |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.260 |
| High resolution limit [Å] | 1.220 | 1.220 |
| Rmerge | 0.055 | 0.481 |
| Number of reflections | 189032 | |
| <I/σ(I)> | 26.8 | 1.54 |
| Completeness [%] | 98.5 | 87.8 |
| Redundancy | 3.8 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 0.1 M TRIS-HCL, pH 8.5, 30% w/v PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
