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 |