3P9T
SmeT-Triclosan complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-11-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.873 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.216, 59.310, 84.583 |
| Unit cell angles | 90.00, 102.94, 90.00 |
Refinement procedure
| Resolution | 82.440 - 2.020 |
| R-factor | 0.20713 |
| Rwork | 0.205 |
| R-free | 0.25097 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2w53 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.839 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.150 | 2.130 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.087 | 0.484 |
| Number of reflections | 35800 | |
| <I/σ(I)> | 9.5 | 2.8 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 175 mM Li2SO4, 100 mM Tris pH 8.5, 27% v/v PEG MME 2K, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
