9QJO
Structure of native leukocyte myeloperoxidase in complex with the Staphylococcal Peroxidase Inhibitor SPIN and bromide at pH 5.5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 213.15 |
| Detector technology | PIXEL |
| Collection date | 2022-11-03 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9143 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 110.878, 110.878, 240.703 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.610 - 2.180 |
| R-factor | 0.18079 |
| Rwork | 0.178 |
| R-free | 0.23243 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.640 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.610 | 2.430 |
| High resolution limit [Å] | 2.180 | 2.180 |
| Rmerge | 0.278 | 2.338 |
| Rmeas | 0.286 | 2.398 |
| Rpim | 0.066 | 0.531 |
| Number of reflections | 52676 | 2634 |
| <I/σ(I)> | 10.2 | 1.7 |
| Completeness [%] | 95.1 | |
| Redundancy | 18.4 | |
| CC(1/2) | 0.994 | 0.645 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295.15 | 10 %(w/v) PEG 1K 8 %(w/v) PEG 8K 0.4 M NaBr 0.1 M Na Acet 5.5 pH |
