2O1I
RH(BPY)2CHRYSI complexed to mismatched DNA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-05-05 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 38.740, 38.740, 57.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | ? - 1.100 |
| R-free | 0.20400 |
| Structure solution method | AB INITIO |
| RMSD bond length | 0.024 |
| RMSD bond angle | 0.041 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | SHELXD |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.000 | 1.140 |
| High resolution limit [Å] | 1.100 | 1.070 |
| Rmerge | 0.107 | 0.015 |
| Number of reflections | 17269 | |
| <I/σ(I)> | 13.4 | 0.9 |
| Completeness [%] | 94.0 | 100 |
| Redundancy | 8.7 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | SrCl2 40mM, MgCl2 10mM, Na-cacodylate 20mM, spermine-4HCl 6mM, MPD 5%(v/v)equilibrated against 35% MPD, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | SrCl2 40mM, MgCl2 10mM, Na-cacodylate 20mM, spermine-4HCl 6mM, MPD 5%(v/v)equilibrated against 35% MPD, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | SrCl2 | ||
| 10 | 1 | 2 | MPD | ||
| 11 | 1 | 2 | HOH | ||
| 2 | 1 | 1 | MgCl2 | ||
| 3 | 1 | 1 | Na-cacodylate | ||
| 4 | 1 | 1 | spermine-4HCl | ||
| 5 | 1 | 1 | MPD | ||
| 6 | 1 | 1 | HOH | ||
| 7 | 1 | 2 | SrCl2 | ||
| 8 | 1 | 2 | MgCl2 | ||
| 9 | 1 | 2 | Na-cacodylate |
