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 |