7QUV
Crystal structure of human Calprotectin (S100A8/S100A9) in complex with Peptide 3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-06-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 50.789, 50.789, 148.752 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.980 - 1.850 |
R-factor | 0.226 |
Rwork | 0.221 |
R-free | 0.27520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ggf |
RMSD bond length | 0.009 |
RMSD bond angle | 1.015 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.980 | 1.960 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmeas | 0.797 | |
Number of reflections | 35628 | 2772 |
<I/σ(I)> | 21.68 | |
Completeness [%] | 97.6 | |
Redundancy | 10.5 | |
CC(1/2) | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 0.1 M MIB (Sodium malonate dibasic monohydrate, Imidazole, Boric acid), 25% w/v PEG 1500, pH 6.0 |