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 |
