2QEF
X-ray structure of 7-deaza-dG and Z3dU modified duplex CGCGAATXCZCG
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-04-18 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 24.858, 41.057, 66.615 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.940 - 1.600 |
| R-factor | 0.18112 |
| Rwork | 0.181 |
| R-free | 0.23114 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 355d |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.596 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | EPMR |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.940 | 1.680 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.067 | 0.133 |
| Number of reflections | 8368 | |
| Completeness [%] | 93.0 | 62.1 |
| Redundancy | 8.5 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | Final droplets contain 0.6 mM oligonucleotides, 5% MPD, 20 mM sodium cacodylate, 6 mM spermine tetrahydrochloride, 40 mM KCl and 10 mM MgCl2., pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | MPD | ||
| 10 | 1 | 2 | MgCl2 | ||
| 2 | 1 | 1 | sodium cacodylate | ||
| 3 | 1 | 1 | spermine tetrahydrochloride | ||
| 4 | 1 | 1 | KCl | ||
| 5 | 1 | 1 | MgCl2 | ||
| 6 | 1 | 2 | MPD | ||
| 7 | 1 | 2 | sodium cacodylate | ||
| 8 | 1 | 2 | spermine tetrahydrochloride | ||
| 9 | 1 | 2 | KCl |
