4R49
Racemic crystal structure of a calcium-bound B-DNA duplex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-06-14 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 0.873 |
| Spacegroup name | P -1 |
| Unit cell lengths | 23.263, 33.604, 36.820 |
| Unit cell angles | 103.32, 101.02, 109.78 |
Refinement procedure
| Resolution | 34.250 - 1.280 |
| R-factor | 0.21889 |
| Rwork | 0.217 |
| R-free | 0.25957 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r86 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.854 |
| Data reduction software | XDS |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.250 | 1.320 |
| High resolution limit [Å] | 1.280 | 1.280 |
| Rmerge | 0.037 | 0.266 |
| Number of reflections | 23975 | |
| <I/σ(I)> | 9.69 | 2.39 |
| Completeness [%] | 95.2 | 91.68 |
| Redundancy | 1.9 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 1 mM DNA, 50 mM sodium cacodylate, 2 M calcium chloride, 1 mM spermine, 40% v/v MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
