3I8D
The Pairing Geometry of the Hydrophobic Thymine Analog 2,4-Difluorotoluene in Duplex DNA as Analyzed by X-ray Crystallography
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9787 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 96.178, 66.714, 77.571 |
| Unit cell angles | 90.00, 121.04, 90.00 |
Refinement procedure
| Resolution | 49.390 - 1.610 |
| R-factor | 0.19929 |
| Rwork | 0.197 |
| R-free | 0.23837 |
| Structure solution method | using MOLREP |
| Starting model (for MR) | PDB ID 3D0P |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.536 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0093) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.640 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Rmerge | 0.053 | 0.560 |
| Total number of observations | 2686 | |
| Number of reflections | 52821 | |
| <I/σ(I)> | 39.4 | 1.7 |
| Completeness [%] | 98.1 | |
| Redundancy | 7.5 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291 | 0.1 M NaOAc 3H2O (pH 4.6) and 8% (w/v) PEG 4000 , VAPOR DIFFUSION, SITTING DROP, temperature 291K |
