5FF1
Two way mode of binding of antithyroid drug methimazole to mammalian heme peroxidases: Structure of the complex of lactoperoxidase with methimazole at 1.97 Angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-11-12 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 80.310, 93.020, 81.530 |
| Unit cell angles | 90.00, 89.97, 90.00 |
Refinement procedure
| Resolution | 40.430 - 1.970 |
| R-factor | 0.17819 |
| Rwork | 0.177 |
| R-free | 0.22586 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4oek |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.850 |
| 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] | 40.430 | 2.017 |
| High resolution limit [Å] | 1.970 | 1.966 |
| Number of reflections | 78463 | |
| <I/σ(I)> | 7.2 | 2.1 |
| Completeness [%] | 93.8 | |
| Redundancy | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | Sodium nitrate, PEG |
