245D
DNA-DRUG REFINEMENT: A COMPARISON OF THE PROGRAMS NUCLSQ, PROLSQ, SHELXL93 AND X-PLOR, USING THE LOW TEMPERATURE D(TGATCA)-NOGALAMYCIN STRUCTURE
Experimental procedure
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Temperature [K] | 150 |
| Detector technology | IMAGE PLATE |
| Detector | MARRESEARCH |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 37.290, 37.290, 71.120 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 1.400 |
| R-factor | 0.16 |
| R-free | 0.25200 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 4.220 * |
| Data reduction software | DENZO |
| Refinement software | SHELXL-93 |
Data quality characteristics
| Overall | Outer shell | |
| High resolution limit [Å] | 1.400 | 2.800 * |
| Rmerge | 0.056 * | 0.210 * |
| Total number of observations | 13447 * | |
| Number of reflections | 2230 * | |
| Completeness [%] | 97.5 * | 86.8 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, sitting drop * | 6.5 | pH 6.50, VAPOR DIFFUSION, HANGING DROP |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | WATER | ||
| 2 | 1 | 1 | HMD | ||
| 3 | 1 | 1 | SPERMINE | ||
| 4 | 1 | 1 | MGCL2 | ||
| 5 | 1 | 1 | NA CACODYLATE | ||
| 6 | 1 | 2 | WATER | ||
| 7 | 1 | 2 | MPD |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | oligonucleotide | 1.5 (mM) | |
| 2 | 1 | drop | nogalamycin | 2.7 (mM) | |
| 3 | 1 | drop | HMD | 5 (%) | |
| 4 | 1 | drop | spermine | 1 (mM) | |
| 5 | 1 | drop | 17 (mM) | ||
| 6 | 1 | drop | sodium cacodylate | ||
| 7 | 1 | reservoir | 100 (%) |
