454D
INTERCALATION AND MAJOR GROOVE RECOGNITION IN THE 1.2 A RESOLUTION CRYSTAL STRUCTURE OF RH[ME2TRIEN]PHI BOUND TO 5'-G(5IU)TGCAAC-3'
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 103 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 94.740, 23.980, 96.520 |
| Unit cell angles | 90.00, 93.24, 90.00 |
Refinement procedure
| Resolution | 17.000 - 1.200 |
| R-factor | 0.17 |
| Rwork | 0.170 |
| R-free | 0.21000 |
| Structure solution method | SIRAS |
| Starting model (for MR) | INITIAL MODEL OBTAINED BY SIRAS WITH 10 IODINE POSITIONS |
| RMSD bond length | 0.018 * |
| RMSD bond angle | 1.200 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SOLVE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 17.000 | 1.300 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.068 | 0.278 |
| Total number of observations | 360925 * | |
| Number of reflections | 122830 | |
| <I/σ(I)> | 25 | |
| Completeness [%] | 92.5 | 88.2 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 4 * | MPD, CALCIUM ACETATE, SODIUM CACODYLATE, PH 7.0, VAPOR DIFFUSION, SITTING DROP at 277 K, temperature 277.0K |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 4 * | MPD, CALCIUM ACETATE, SODIUM CACODYLATE, PH 7.0, VAPOR DIFFUSION, SITTING DROP at 277 K, temperature 277.0K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | CALCIUM ACETATE | ||
| 2 | 1 | 1 | SODIUM CACODYLATE | ||
| 3 | 1 | 1 | MPD | ||
| 4 | 1 | 2 | MPD |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | oligonucleotide | 1 (mM) | double strand |
| 2 | 1 | drop | Rh(Me2trien)phi3+ | 1.7 (mM) | |
| 3 | 1 | drop | calcium acetate | 50 (mM) | |
| 4 | 1 | drop | sodium cacodylate | 5 (mM) | |
| 5 | 1 | drop | MPD | 10 (%) | |
| 6 | 1 | reservoir | MPD | 20 (%) |
