3CWU
Crystal Structure of an AlkA Host/Guest Complex 2'-fluoro-2'-deoxy-1,N6-ethenoadenine:Thymine 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 | 74.938, 100.742, 102.978 |
Unit cell angles | 90.00, 93.86, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.800 |
Rwork | 0.213 |
R-free | 0.27300 |
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 | 2.900 |
High resolution limit [Å] | 2.800 | 6.030 | 2.800 |
Rmerge | 0.094 | 0.033 | 0.702 |
Number of reflections | 36783 | ||
<I/σ(I)> | 8.9 | ||
Completeness [%] | 97.2 | 98.2 | 92.9 |
Redundancy | 3.6 | 3.6 | 3.3 |
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 |