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 (%) |