6QJR
Crystal structure of a DNA dodecamer containing a tetramethylpyrrolinoxyl (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 | 2017-09-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.915870 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 25.262, 41.209, 66.957 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.090 - 2.900 |
| R-factor | 0.19145 |
| Rwork | 0.188 |
| R-free | 0.24350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1d98 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.156 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.090 | 3.100 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.045 | 0.131 |
| Number of reflections | 1731 | |
| <I/σ(I)> | 10.3 | |
| Completeness [%] | 99.0 | |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 295 | Potassium chloride (90 mM), magnesium chloride (20 mM), sodium cacodylate (40 mM, pH 6.0), MPD (45% v/v), spermine tetrahydrochloride (12 mM) |
