3FSI
Crystal structure of a trypanocidal 4,4'-Bis(imidazolinylamino)diphenylamine bound to DNA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-11-20 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.008001 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 53.743, 145.592, 46.570 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.750 |
| Rwork | 0.231 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ztw |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.263 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.810 |
| High resolution limit [Å] | 1.750 | 3.770 | 1.750 |
| Rmerge | 0.045 | 0.030 | 0.355 |
| Number of reflections | 35935 | ||
| <I/σ(I)> | 24.677 | ||
| Completeness [%] | 95.0 | 88.7 | 94.6 |
| Redundancy | 4.6 | 4.7 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | PEG 4000, Magnesium acetate, ADA pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | PEG 4000 | ||
| 2 | 1 | 1 | Magnesium acetate | ||
| 3 | 1 | 1 | ADA | ||
| 4 | 1 | 2 | PEG 4000 | ||
| 5 | 1 | 2 | Magnesium acetate | ||
| 6 | 1 | 2 | ADA |
