1G3X
INTERCALATION OF AN 9ACRIDINE-PEPTIDE DRUG IN A DNA DODECAMER
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 1998-06-01 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.471, 68.365, 77.362 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.700 |
| R-factor | 0.22476 |
| Rwork | 0.220 |
| R-free | 0.26610 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2409.000 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 * | 3.200 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.070 * | 0.483 * |
| Number of reflections | 8086 * | |
| <I/σ(I)> | 13.3 | |
| Completeness [%] | 89.4 * | 88.6 * |
| Redundancy | 3.5 * | 1.64 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 20 * | 0.5 mM duplex, 1mM drug-peptide adduct, 20 mM NaCacodylate, 100 mM MgCl2, 45% MPD, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | duplex | ||
| 2 | 1 | 1 | drug-peptide adduct | ||
| 3 | 1 | 1 | Sodium Cacodylate | ||
| 4 | 1 | 1 | MgCl2 | ||
| 5 | 1 | 1 | MPD | ||
| 6 | 1 | 2 | MPD |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | 0.5 (mM) | ||
| 2 | 1 | drop | 1 (mM) | ||
| 3 | 1 | drop | sodium cacodylate | 20 (mM) | pH7. |
| 4 | 1 | drop | 100 (mM) | ||
| 5 | 1 | drop | 45 (%) |
