4U9M
Structure of the DNA duplex d(ATTAAT)2 with Hoogsteen hydrogen bonds
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM16 |
| Synchrotron site | ESRF |
| Beamline | BM16 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-03-18 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9762 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 24.756, 42.898, 99.422 |
| Unit cell angles | 90.00, 90.04, 90.00 |
Refinement procedure
| Resolution | 33.140 - 3.130 |
| R-factor | 0.1481 |
| Rwork | 0.146 |
| R-free | 0.19979 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | helical parameters taken from 2qs6 1rsb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.939 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.140 | 3.241 |
| High resolution limit [Å] | 3.130 | 3.130 |
| Rmerge | 0.107 | 0.585 |
| Number of reflections | 1888 | |
| <I/σ(I)> | 7.48 | 1.88 |
| Completeness [%] | 99.6 | 99.35 |
| Redundancy | 3.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 286 | 0.8mM of the oligonucleotide, 20mM sodium cacodylate buffer (pH = 6.5), 3mM spermine, 100mM N-ethylaniline hydrochloride and 5% MPD, equilibrated against a reservoir with 30% MPD. |
