2FIH
Crystal Structure Analysis of the B-DNA Dodecamer CGCGAA-aU-TCGCG, with Incorporated Arabino-Uridine (aU)
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 | 2002-08-15 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 25.474, 39.757, 65.345 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.130 |
| R-factor | 0.191 |
| R-free | 0.24000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NDB entry BDL084/PDB entry 355D |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.170 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Rmerge | 0.033 | 0.200 |
| Number of reflections | 23845 | |
| Completeness [%] | 96.3 | 59.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 291 | Final droplet composition: 0.6mM oligonucleotide, 20mM sodium cacodylate, 6.3mM Mg(OAc)2, and 3mM spermine tetrahydrochloride., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K, pH 7.00 |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | sodium cacodylate | ||
| 2 | 1 | 1 | Mg(OAc)2 | ||
| 3 | 1 | 1 | spermine | ||
| 4 | 1 | 1 | tetrahydrochloride | ||
| 5 | 1 | 1 | H2O | ||
| 6 | 1 | 2 | sodium cacodylate | ||
| 7 | 1 | 2 | Mg(OAc)2 | ||
| 8 | 1 | 2 | H2O |
