3N4N
Insights into the stabilizing contributions of a bicyclic cytosine analogue: crystal structures of DNA duplexes containing 7,8-dihydropyrido[2,3-d]pyrimidin-2-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-6A |
Synchrotron site | Photon Factory |
Beamline | BL-6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-01-26 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.978 |
Spacegroup name | P 32 1 2 |
Unit cell lengths | 26.500, 26.500, 99.000 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 11.680 - 1.920 |
Rwork | 0.258 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dnh |
RMSD bond length | 0.010 |
RMSD bond angle | 2.000 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.000 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.035 | 0.298 |
<I/σ(I)> | 69.6 | 10.8 |
Completeness [%] | 99.8 | 100 |
Redundancy | 13.1 | 13.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 0.60mM ssDNA, 20mM Sodium cacodylate (pH6.0), 6mM Spermine tetrahydrochloride, 40mM Potassium chloride, 6mM Sodium chloride, 0.2% CHAPS, 0.30mM Hoechst33258, 5% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 277K |