6QJS
Crystal structure of a DNA dodecamer containing a tetramethylpiperidinoxyl (nitroxide) spin label
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-01-22 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97935 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 42.999, 42.999, 97.493 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.240 - 1.800 |
| R-factor | 0.21532 |
| Rwork | 0.213 |
| R-free | 0.25138 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s2r |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.672 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.240 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.072 | 0.589 |
| Number of reflections | 9926 | |
| <I/σ(I)> | 9.3 | |
| Completeness [%] | 97.6 | |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | Potassium chloride (10 mM), sodium chloride (80 mM), magnesium chloride (20 mM), sodium cacodylate (40 mM, pH 5.5), MPD (35% v/v), Hexammine cobalt(III) chloride (2 mM) |
