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 |