3TFJ
DMSP-dependent demethylase from P. ubique - with cofactor THF
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-25 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 53.746, 121.665, 59.336 |
Unit cell angles | 90.00, 100.30, 90.00 |
Refinement procedure
Resolution | 36.110 - 1.600 |
R-factor | 0.12762 |
Rwork | 0.126 |
R-free | 0.17645 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB entries 1WOO 1v5v |
RMSD bond length | 0.024 |
RMSD bond angle | 1.949 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Number of reflections | 97287 | |
<I/σ(I)> | 17.4 | 5 |
Completeness [%] | 99.0 | 94.9 |
Redundancy | 12.6 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Microbatch under oil | 6.8 | 298 | 25 mM HEPES, 325 mM NaCl, 20% PEG. PEG increased to 30% for cryo. Soaked with THF under anaerobic conditions. , pH 6.8, Microbatch under oil, temperature 298K |