5VBJ
Sulfur as a bromine biomolecular halogen-bond acceptor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-003 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-22 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 64.165, 23.981, 37.815 |
| Unit cell angles | 90.00, 112.32, 90.00 |
Refinement procedure
| Resolution | 34.982 - 1.944 |
| R-factor | 0.224 |
| Rwork | 0.218 |
| R-free | 0.27620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.197 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.940 |
| Rmerge | 0.088 |
| Number of reflections | 3562 |
| <I/σ(I)> | 12.4 |
| Completeness [%] | 85.9 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298.15 | 25 mM sodium cacodylate, 15 mM calcium chloride, 1.0 mM spermine, and 0.75 mM DNA |
