1XA2
Cobalt hexammine induced tautomeric shift in Z-DNA: the structure of d(CGCGCA).d(TGCGCG) in two crystal forms
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 293 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-11-15 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 17.976, 30.926, 44.625 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.110 - 1.710 |
| R-factor | 0.2102 |
| Rwork | 0.208 |
| R-free | 0.23983 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | standard FIBER MODEL Z-DNA HEXAMER WITH A-T BASE PAIR AT ONE TERMINAL |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.201 |
| Data reduction software | AUTOMAR |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.110 | 1.770 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Rmerge | 0.057 | 0.149 |
| Number of reflections | 2766 | |
| <I/σ(I)> | 5.8 | |
| Completeness [%] | 93.9 | 99.1 |
| Redundancy | 3.63 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 293 | MPD, sodium cacodylate, cobalt hexammine chloride, spermine, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | MPD | ||
| 2 | 1 | 1 | sodium cacodylate | ||
| 3 | 1 | 1 | cobalt hexammine chloride | ||
| 4 | 1 | 1 | spermine | ||
| 5 | 1 | 1 | H2O | ||
| 6 | 1 | 2 | MPD | ||
| 7 | 1 | 2 | sodium cacodylate | ||
| 8 | 1 | 2 | cobalt hexammine chloride | ||
| 9 | 1 | 2 | H2O |
