8ASO
Nickel(II) bound to a non-canonical quadruplex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-25 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 21.947, 58.973, 45.598 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.800 - 1.190 |
R-factor | 0.1425 |
Rwork | 0.141 |
R-free | 0.17630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1mf5 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.370 |
Data reduction software | xia2 |
Data scaling software | DIALS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 22.800 | 1.210 |
High resolution limit [Å] | 1.190 | 1.190 |
Rmerge | 0.054 | |
Rmeas | 0.056 | |
Rpim | 0.016 | |
Number of reflections | 9890 | 501 |
<I/σ(I)> | 26.8 | |
Completeness [%] | 100.0 | |
Redundancy | 1 | |
CC(1/2) | 1.000 | 0.997 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.7 | 291 | 2 ul 40 mM sodium cacodylate, 1 ul 80 mM hexammine (III) cobalt, 1 ul 10% MPD, 2 ul 800 mM potassium chloride, ul 30 mM sodium chloride, 2 ul 1 mM DNA |