5HPW
Mode of binding of antithyroid drug, propylthiouracil to lactoperoxidase: Binding studies and structure determination
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2014-04-09 |
Detector | MARRESEARCH |
Wavelength(s) | 0.987 |
Spacegroup name | P 1 |
Unit cell lengths | 80.221, 82.588, 95.083 |
Unit cell angles | 80.91, 73.71, 89.96 |
Refinement procedure
Resolution | 42.500 - 2.500 |
R-factor | 0.26215 |
Rwork | 0.260 |
R-free | 0.31067 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4LJJ |
RMSD bond length | 0.013 |
RMSD bond angle | 1.874 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.500 | 2.568 |
High resolution limit [Å] | 2.500 | 2.503 |
Number of reflections | 73405 | |
<I/σ(I)> | 14.4 | |
Completeness [%] | 93.0 | 81.1 |
Redundancy | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 298 | 0.2M Ammonium nitrate, 30% PEG 3350, pH 6.2 |