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 |