1ZPI
Crystal structure analysis of the minor groove binding quinolinium quaternary salt SN 8224 complexed with CGCGAATTCGCG
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-04-30 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 25.188, 39.868, 65.961 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.100 - 1.600 |
| R-factor | 0.225 |
| Rwork | 0.222 |
| R-free | 0.25832 |
| Structure solution method | refinement |
| Starting model (for MR) | BD0007 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.693 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.043 | |
| Number of reflections | 9114 | |
| <I/σ(I)> | 22.5 | 2.5 |
| Completeness [%] | 98.2 | 94.3 |
| Redundancy | 4.5 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 285 | cacodylate, spermine, magnesium chloride, MPD, pH 7.0, VAPOR DIFFUSION, temperature 285K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | cacodylate | ||
| 2 | 1 | 1 | spermine | ||
| 3 | 1 | 1 | magnesium chloride | ||
| 4 | 1 | 1 | MPD | ||
| 5 | 1 | 1 | H2O | ||
| 6 | 1 | 2 | cacodylate | ||
| 7 | 1 | 2 | magnesium chloride | ||
| 8 | 1 | 2 | MPD | ||
| 9 | 1 | 2 | H2O |
