7WEU
Crystal structure of Peroxiredoxin I in complex with compound 19-048
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 | 2019-07-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9785 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.925, 77.820, 81.152 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.980 - 1.810 |
R-factor | 0.1575 |
Rwork | 0.156 |
R-free | 0.19550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4xcs |
RMSD bond length | 0.006 |
RMSD bond angle | 0.907 |
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] | 35.980 | 1.879 |
High resolution limit [Å] | 1.810 | 1.814 |
Number of reflections | 37334 | 3669 |
<I/σ(I)> | 33.54 | |
Completeness [%] | 99.9 | |
Redundancy | 13.3 | |
CC(1/2) | 0.999 | 0.991 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | Tacsimate pH 8.0 (v/v) and 20% PEG3350 (v/v) |