9IT8
Crystal structure of the ternary complex of lactoperoxidase with nitric oxide and nitrite ion at 1.95 A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-22 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.87 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.048, 80.503, 75.951 |
| Unit cell angles | 90.00, 102.85, 90.00 |
Refinement procedure
| Resolution | 74.049 - 1.954 |
| Rwork | 0.188 |
| R-free | 0.24740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.727 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.050 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.068 | 0.763 |
| Rmeas | 0.094 | |
| Rpim | 0.725 | |
| Number of reflections | 45886 | 3093 |
| <I/σ(I)> | 7.2 | 0.9 |
| Completeness [%] | 99.6 | 95.2 |
| Redundancy | 3.4 | 3.5 |
| CC(1/2) | 0.973 | 0.658 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 0.2M AMMONIUM IODIDE, 21% PEG 3350 |
