3GGI
Locating monovalent cations in one turn of G/C rich B-DNA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-10-21 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 0.97582 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 32.277, 25.204, 34.095 |
| Unit cell angles | 90.00, 116.10, 90.00 |
Refinement procedure
| Resolution | 15.310 - 0.980 |
| R-factor | 0.12019 |
| Rwork | 0.118 |
| R-free | 0.14397 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | DNA coordinates from PDB Entry 1bd1 (Heinemann and Alings) |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.892 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 30.600 |
| High resolution limit [Å] | 0.920 |
| Rmerge | 0.143 |
| Number of reflections | 13522 |
| <I/σ(I)> | 61 |
| Completeness [%] | 76.0 |
| Redundancy | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPD, Magnesium acetate, Thallium acetate, Cacodylic acid, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | MPD | ||
| 2 | 1 | 1 | Magnesium acetate | ||
| 3 | 1 | 1 | Thallium acetate | ||
| 4 | 1 | 1 | Cacodylic acid | ||
| 5 | 1 | 2 | MPD | ||
| 6 | 1 | 2 | Magnesium acetate | ||
| 7 | 1 | 2 | Thallium acetate | ||
| 8 | 1 | 2 | Cacodylic acid |
