1KCI
Crystal Structure of 9-amino-N-[2-(4-morpholinyl)ethyl]-4-acridinecarboxamide Bound to d(CGTACG)2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-08-01 |
| Detector | RIGAKU RAXIS II |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 64 |
| Unit cell lengths | 30.239, 30.239, 39.340 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 1.800 |
| R-factor | 0.219 |
| Rwork | 0.215 |
| R-free | 0.29100 |
| Structure solution method | ISOMORPHOUS |
| Starting model (for MR) | NDB entry DD0015 |
| RMSD bond length | 0.004 * |
| RMSD bond angle | 0.012 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.094 * | 0.351 * |
| Total number of observations | 30670 * | |
| Number of reflections | 1955 * | |
| <I/σ(I)> | 21.5 | 5 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 7.7 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 285 | cacodylate, spermine, KCl, MgCl2, MPD, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 285K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | cacodylate | ||
| 2 | 1 | 1 | spermine | ||
| 3 | 1 | 1 | KCl | ||
| 4 | 1 | 1 | MgCl2 | ||
| 5 | 1 | 1 | MPD |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | sodium cacodylate | 20 (mM) | pH6.0 |
| 2 | 1 | drop | DNA | 0.6 (mM) | duplex |
| 3 | 1 | drop | ligand | 1.2 (mM) | |
| 4 | 1 | drop | spermine tetrahydrochloride | 6 (mM) | |
| 5 | 1 | drop | 40 (mM) | ||
| 6 | 1 | drop | 10 (mM) | ||
| 7 | 1 | drop | MPD | 5 (%) | |
| 8 | 1 | reservoir | MPD | 60 (%) |
