3CWS
Crystal Structure of an AlkA Host/Guest Complex 2'-fluoro-2'-deoxyinosine:Thymine Base Pair
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 75.190, 100.988, 103.190 |
| Unit cell angles | 90.00, 94.03, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.300 |
| Rwork | 0.221 |
| R-free | 0.25300 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.365 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
| Rmerge | 0.065 | 0.036 | 0.414 |
| Number of reflections | 67627 | ||
| <I/σ(I)> | 9.1 | ||
| Completeness [%] | 99.5 | 99.4 | 96 |
| Redundancy | 3.7 | 3.7 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop vapor diffusion | 8 | 295 | PEG4000, NaCl, Na-HEPES, MgCl2, ethylene glycol, pH 8.0, hanging drop vapor diffusion, temperature 295K |
| 1 | hanging drop vapor diffusion | 8 | 295 | PEG4000, NaCl, Na-HEPES, MgCl2, ethylene glycol, pH 8.0, hanging drop vapor diffusion, temperature 295K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | PEG4000 | ||
| 10 | 1 | 2 | ethylene glycol | ||
| 2 | 1 | 1 | NaCl | ||
| 3 | 1 | 1 | Na-HEPES | ||
| 4 | 1 | 1 | MgCl2 | ||
| 5 | 1 | 1 | ethylene glycol | ||
| 6 | 1 | 2 | PEG4000 | ||
| 7 | 1 | 2 | NaCl | ||
| 8 | 1 | 2 | Na-HEPES | ||
| 9 | 1 | 2 | MgCl2 |
