2QS6
Structure of a Hoogsteen antiparallel duplex with extra-helical thymines
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM16 |
| Synchrotron site | ESRF |
| Beamline | BM16 |
| Temperature [K] | 113.15 |
| Detector technology | CCD |
| Collection date | 2004-03-06 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9790 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 120.836, 39.540, 71.753 |
| Unit cell angles | 90.00, 95.08, 90.00 |
Refinement procedure
| Resolution | 71.430 - 3.080 |
| R-factor | 0.21446 |
| Rwork | 0.207 |
| R-free | 0.28950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | D(ATATAT)2 model with Hoogsteen base pairs (from NDB entry UD0049) |
| RMSD bond length | 0.085 |
| RMSD bond angle | 1.070 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.3.0034) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.430 | 3.210 |
| High resolution limit [Å] | 3.080 | 3.080 |
| Rmerge | 0.077 | 0.222 |
| Number of reflections | 6262 | |
| <I/σ(I)> | 13.5 | 3.6 |
| Completeness [%] | 98.0 | 94.2 |
| Redundancy | 5.35 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | Drop: 1.0mM octamer, 10% MPD, 22mM sodium cacodylate, 10mM magnesium chloride, 1.5mM spermine tetrachloride. Reservoir: from 25% to 45% MPD, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | 0% MPD | ||
| 2 | 1 | 1 | sodium cacodylate | ||
| 3 | 1 | 1 | magnesium chloride | ||
| 4 | 1 | 1 | spermine tetrachloride | ||
| 5 | 1 | 2 | 25% to 45% MPD |
