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 |