8PIP
DNA triplex structure with Polypyridyl Ruthenium Complexes
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | RIGAKU PhotonJet-S |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-02-01 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 37.464, 86.151, 87.852 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.340 - 2.000 |
R-factor | 0.2309 |
Rwork | 0.229 |
R-free | 0.25850 |
Structure solution method | SAD |
RMSD bond length | 0.004 |
RMSD bond angle | 1.814 |
Data reduction software | CrysalisPro |
Data scaling software | Aimless |
Phasing software | SHELXDE |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.340 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.190 | 3.620 |
Rpim | 0.043 | 0.940 |
Number of reflections | 9970 | 717 |
<I/σ(I)> | 15.5 | |
Completeness [%] | 99.9 | |
Redundancy | 40.3 | |
CC(1/2) | 0.990 | 0.840 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.16 | 278 | A solution containing 20mM Na-cacodylate, 10mM MgCl2, 1.6mM DNA, 1.6mM rac-[Ru(phen)2(dppz)].2Cl was mixed in a 1:1 ratio with a solution containing 1.8mM LiSO4, 50mM tris-HCL pH 7.16, 1.4mM CuCl2 and 0.6mM spermine. Total drop volume was 400nL |