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 |