2ORG
Directing Macromolecular Conformation Through Halogen Bonds
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 133 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-07-13 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 65.779, 24.403, 37.316 |
| Unit cell angles | 90.00, 111.07, 90.00 |
Refinement procedure
| Resolution | 18.200 - 2.000 |
| R-factor | 0.218 |
| Rwork | 0.218 |
| R-free | 0.27200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p54 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.800 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | EPMR |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.200 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.049 | 0.281 |
| Number of reflections | 3362 | |
| <I/σ(I)> | 2.3 | |
| Completeness [%] | 87.3 | 49.2 |
| Redundancy | 2.4 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 25 mM sodium cacodylate, 20 mM calcium chloride, 1.2 mM spermine, and 0.35 mM of each DNA strand., pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | sodium cacodylate | ||
| 2 | 1 | 1 | calcium chloride | ||
| 3 | 1 | 1 | spermine | ||
| 4 | 1 | 2 | sodium cacodylate | ||
| 5 | 1 | 2 | calcium chloride | ||
| 6 | 1 | 2 | spermine |
