2FIL
Crystal Structure Analysis of the A-DNA Decamer GCGT-2'OMeA-faT-ACGC, with Incorporated 2'-O-Methylated-Adenosine (2'OMeA) and 2'-Fluoroarabino-Thymidine (faT)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 5ID-B |
| Synchrotron site | APS |
| Beamline | 5ID-B |
| Temperature [K] | 103 |
| Detector technology | CCD |
| Collection date | 2003-06-21 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 32.733, 69.180, 32.831 |
| Unit cell angles | 90.00, 92.21, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.690 |
| R-factor | 0.20401 |
| Rwork | 0.203 |
| R-free | 0.21543 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NDB entry AD0007/PDB entry 1DPL |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.590 |
| Data scaling software | XDS |
| Phasing software | EPMR |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.800 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.094 | 0.347 |
| Number of reflections | 15695 | |
| <I/σ(I)> | 8.1 | 2.8 |
| Completeness [%] | 95.4 | 95.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | Final droplet composition: 1 mM oligonucleotide, 10% MPD, 20 mM sodium cacodylate, pH 5.5, 10 mM cobalt hexamine, 6 mM NaCl and 80 mM KCl., VAPOR DIFFUSION, HANGING DROP, temperature 291K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | MPD | ||
| 10 | 1 | 2 | NaCl | ||
| 11 | 1 | 2 | KCl | ||
| 12 | 1 | 2 | H2O | ||
| 2 | 1 | 1 | sodium cacodylate | ||
| 3 | 1 | 1 | cobalt hexamine | ||
| 4 | 1 | 1 | NaCl | ||
| 5 | 1 | 1 | KCl | ||
| 6 | 1 | 1 | H2O | ||
| 7 | 1 | 2 | MPD | ||
| 8 | 1 | 2 | sodium cacodylate | ||
| 9 | 1 | 2 | cobalt hexamine |
