3D4V
Crystal Structure of an AlkA Host/Guest Complex N7MethylGuanine:Cytosine Base Pair
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.100, 100.361, 102.281 |
| Unit cell angles | 90.00, 94.45, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.900 |
| Rwork | 0.208 |
| R-free | 0.27500 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.370 |
| 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 | 3.000 |
| High resolution limit [Å] | 2.900 | 6.240 | 2.900 |
| Rmerge | 0.102 | 0.053 | 0.387 |
| Number of reflections | 32304 | ||
| <I/σ(I)> | 7.2 | ||
| Completeness [%] | 98.2 | 98.5 | 88.4 |
| Redundancy | 4 | 4.1 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 295 | PEG4000, NaCl, Na-HEPES, MgCl2, ethylene glycol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | PEG4000 | ||
| 10 | 1 | 2 | MgCl2 | ||
| 11 | 1 | 2 | ethylene glycol | ||
| 12 | 1 | 2 | H2O | ||
| 2 | 1 | 1 | NaCl | ||
| 3 | 1 | 1 | Na-HEPES | ||
| 4 | 1 | 1 | MgCl2 | ||
| 5 | 1 | 1 | ethylene glycol | ||
| 6 | 1 | 1 | H2O | ||
| 7 | 1 | 2 | PEG4000 | ||
| 8 | 1 | 2 | NaCl | ||
| 9 | 1 | 2 | Na-HEPES |
