1FDG
BINDING OF A MACROCYCLIC BISACRIDINE AND AMETANTRONE TO CGTACG INVOLVES SIMILAR UNUSUAL INTERCALATION PLATFORMS (AMETANTRONE COMPLEX)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 1999-08-28 |
| Detector | CUSTOM-MADE |
| Spacegroup name | C 2 2 2 |
| Unit cell lengths | 29.094, 52.714, 40.183 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.600 |
| R-factor | 0.264 |
| Rwork | 0.249 |
| R-free | 0.31400 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.700 |
| Data reduction software | d*TREK |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.052 | 0.523 |
| Total number of observations | 57036 * | |
| Number of reflections | 4270 * | |
| <I/σ(I)> | 32.5 | |
| Completeness [%] | 99.2 | 99.5 |
| Redundancy | 6.8 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 6 | 298 | MPD, sodium cacodylate buffer, magnesium chloride, cobalt chloride, spermine, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | DNA | 1.3 (mM) | single strand |
| 2 | 1 | drop | drug | 1.3 (mM) | bisacridine or ametantrone |
| 3 | 1 | drop | sodium cacodylate | 40 (mM) | |
| 4 | 1 | drop | 10 (mM) | ||
| 5 | 1 | drop | 1 (mM) | ||
| 6 | 1 | drop | spermine | 3 (mM) | |
| 7 | 1 | drop | MPD | 4 (%) | |
| 8 | 1 | reservoir | MPD | 50 (%) | 30ml |
