2ORH
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 | 2005-03-20 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 65.610, 24.170, 36.962 |
| Unit cell angles | 90.00, 110.01, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.22 |
| Rwork | 0.220 |
| R-free | 0.26900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p54 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.100 |
| 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] | 20.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.051 | 0.252 |
| Number of reflections | 4176 | |
| <I/σ(I)> | 3.7 | |
| Completeness [%] | 93.1 | 63.4 |
| Redundancy | 3.2 | 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, 1.0 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 |
