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 |