5I4D
1.75 Angstrom Crystal Structure of Superantigen-like Protein, Exotoxin from Staphylococcus aureus, in Complex with Sialyl-LewisX.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-27 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 85.975, 166.881, 34.144 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.940 - 1.750 |
R-factor | 0.16287 |
Rwork | 0.161 |
R-free | 0.20177 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB-4RCO |
RMSD bond length | 0.010 |
RMSD bond angle | 1.546 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.091 | 0.622 |
Number of reflections | 50461 | |
<I/σ(I)> | 19.5 | 3.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.3 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 292 | Protein: 6.1 mg/ml, 0.5M Sodium chloride, 0.01M Tris-HCL (pH 8.3), 2mM Sialyl-LewisX;Screen: JCSG+ (A3), 0.18M tri-Ammonium citrate, 20% (w/v) PEG3350. |