7WET
Crystal structure of Peroxiredoxin I in complex with the inhibitor Cela
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9785 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 64.625, 78.360, 81.202 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.380 - 1.760 |
| R-factor | 0.1572 |
| Rwork | 0.156 |
| R-free | 0.18040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4xcs |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.924 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.380 | 1.824 |
| High resolution limit [Å] | 1.760 | 1.761 |
| Number of reflections | 41454 | 4091 |
| <I/σ(I)> | 36.34 | |
| Completeness [%] | 99.8 | |
| Redundancy | 13 | |
| CC(1/2) | 0.999 | 0.983 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 8% Tacsimate pH 8.0 (v/v) and 20% PEG3350 (v/v) |
