2IBT
Crystal structure of the adenine-specific DNA methyltransferase M.TaqI complexed with the cofactor analog AETA and a 10 bp DNA containing 2-aminopurine at the target position and an abasic site analog at the target base partner position
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-3 |
| Synchrotron site | ESRF |
| Beamline | ID14-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-05-13 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9310 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.339, 68.699, 114.022 |
| Unit cell angles | 90.00, 92.09, 90.00 |
Refinement procedure
| Resolution | 19.920 - 1.700 |
| R-factor | 0.1687 |
| Rwork | 0.167 |
| R-free | 0.20322 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g38 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.459 |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.920 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.077 | 0.380 |
| Number of reflections | 98855 | |
| <I/σ(I)> | 11.51 | 3.65 |
| Completeness [%] | 98.0 | 97.3 |
| Redundancy | 3.8 | 3.76 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | 3 microliters crystallization buffer (10mM Tris/HCl, 300mM NaCl, pH 7.3) containing the complex plus 1 microliter reservoir solution (100mM KCl, 100mM MgCl2, 6% isopropanol, 50mM sodium cacodylate, pH 6.0), VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | Tris/HCl | ||
| 10 | 1 | 2 | KCl | ||
| 11 | 1 | 2 | MgCl2 | ||
| 12 | 1 | 2 | sodium cacodylate | ||
| 13 | 1 | 2 | H2O | ||
| 2 | 1 | 1 | NaCl | ||
| 3 | 1 | 1 | KCl | ||
| 4 | 1 | 1 | MgCl2 | ||
| 5 | 1 | 1 | isopropanol | ||
| 6 | 1 | 1 | sodium cacodylate | ||
| 7 | 1 | 1 | H2O | ||
| 8 | 1 | 2 | Tris/HCl | ||
| 9 | 1 | 2 | NaCl |
