3TOK
Assaying the energies of biological halogen bonds.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 4.2.2 |
| Synchrotron site | ALS |
| Beamline | 4.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-24 |
| Detector | NOIR-1 |
| Wavelength(s) | 0.9 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 65.360, 24.600, 37.410 |
| Unit cell angles | 90.00, 110.76, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.740 |
| R-factor | 0.22042 |
| Rwork | 0.234 |
| R-free | 0.29130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2org |
| RMSD bond length | 1.343 |
| RMSD bond angle | 1.900 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | EPMR |
| Refinement software | CNS |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 40.000 |
| High resolution limit [Å] | 1.500 |
| Number of reflections | 10026 |
| Completeness [%] | 98.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 25mM Sodium Calcodylate, 10mM Calcuim Chloride, 1.1mM Spermine, and 0.35mM of each DNA strand, pH 7.0, vapor diffusion, sitting drop,temperature 298K, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K |
