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 |