5LIT
Structure of the DNA duplex d(AAATTT)2 with the potential antiparasitic drug 6XV at 1.25 A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9787 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 22.330, 40.250, 72.423 |
| Unit cell angles | 90.00, 93.67, 90.00 |
Refinement procedure
| Resolution | 36.140 - 1.250 |
| R-factor | 0.12284 |
| Rwork | 0.121 |
| R-free | 0.16688 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AAATTT |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.518 |
| Data reduction software | iMOSFLM (7.2.1) |
| Data scaling software | Aimless (0.5.25) |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.140 | 1.270 |
| High resolution limit [Å] | 1.247 | 1.250 |
| Rmerge | 0.069 | 0.227 |
| Number of reflections | 16801 | |
| <I/σ(I)> | 14.1 | 5.5 |
| Completeness [%] | 92.9 | 89.8 |
| Redundancy | 6.1 | 5.5 |
| CC(1/2) | 0.991 | 0.965 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277.1 | 10 mM Magnesium Acetate |
