3TFI
DMSP-dependent demethylase from P. ubique - with substrate DMSP
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 | 53.752, 121.992, 59.373 |
| Unit cell angles | 90.00, 100.17, 90.00 |
Refinement procedure
| Resolution | 29.200 - 1.600 |
| R-factor | 0.13164 |
| Rwork | 0.130 |
| R-free | 0.18407 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB entries 1WOO 1v5v |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.968 |
| 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 | 96714 | |
| <I/σ(I)> | 23.9 | 10 |
| Completeness [%] | 97.4 | 99.8 |
| Redundancy | 4.5 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.8 | 298 | 25 mM HEPES, 325 mM NaCl, 20% PEG. PEG increased to 30% for cryo. Soaked with DMSP, pH 6.8, Microbatch under oil, temperature 298K |
