2GJB
Crosslinking of DNA duplexes: X-ray crystal structure of an unsubstituted bisacridine with the oligonucleotide d(CGTACG)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X12 |
| Temperature [K] | 100 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 25.750, 25.750, 78.994 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 8.000 - 2.200 |
| R-factor | 0.27223 |
| Rwork | 0.270 |
| R-free | 0.30508 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NDB ENTRY DD0018 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 3.391 |
| Data reduction software | MOSFLM |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.300 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.038 | 0.312 |
| Number of reflections | 1472 | |
| <I/σ(I)> | 49.4 | 9 |
| Completeness [%] | 99.3 | 100 |
| Redundancy | 20.1 | 15.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | The crystals grow in ten days from sitting drops containing 2mM DNA, 12mM spermine, 80mM strontium chloride, 20mM magnesium chloride, 10%MPD, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | spermine | ||
| 2 | 1 | 1 | strontium chloride | ||
| 3 | 1 | 1 | magnesium chloride | ||
| 4 | 1 | 1 | MPD | ||
| 5 | 1 | 1 | H2O | ||
| 6 | 1 | 2 | strontium chloride | ||
| 7 | 1 | 2 | magnesium chloride | ||
| 8 | 1 | 2 | MPD |
