3HG8
Crystal Structure of 5-SMe Derivatized DNA
Experimental procedure
| Experimental method | SAD |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12B |
| Synchrotron site | NSLS |
| Beamline | X12B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-10-22 |
| Detector | ADSC Q4 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 42.882, 42.882, 23.687 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.730 - 1.380 |
| R-factor | 0.18726 |
| Rwork | 0.187 |
| R-free | 0.19236 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 3.116 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.430 |
| High resolution limit [Å] | 1.380 | 2.970 | 1.380 |
| Rmerge | 0.063 | 0.047 | 0.240 |
| Number of reflections | 4616 | ||
| <I/σ(I)> | 23.015 | ||
| Completeness [%] | 94.0 | 96.4 | 67.8 |
| Redundancy | 8.4 | 7.9 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | MPD,sodium cacodylate,spermine tetra-HCl, vapor diffusion, hanging drop, temperature 298K |
