4TW1
Crystal structure of the octameric pore complex of the Staphylococcus aureus Bi-component Toxin LukGH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-3 |
Synchrotron site | MAX II |
Beamline | I911-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-12 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 135.497, 198.558, 179.535 |
Unit cell angles | 90.00, 103.26, 90.00 |
Refinement procedure
Resolution | 48.000 - 2.800 |
R-factor | 0.2387 |
Rwork | 0.238 |
R-free | 0.29230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3B07 prepared using CHAINSAW |
RMSD bond length | 0.013 |
RMSD bond angle | 1.796 |
Data reduction software | XDS (2.5.5) |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.188 | 48.188 | 2.950 |
High resolution limit [Å] | 2.800 | 8.840 | 2.800 |
Rmerge | 0.024 | 0.871 | |
Rmeas | 0.194 | ||
Rpim | 0.109 | 0.017 | 0.591 |
Total number of observations | 685808 | 19977 | 96878 |
Number of reflections | 222018 | ||
<I/σ(I)> | 10.1 | 41 | 1.7 |
Completeness [%] | 97.9 | 94.4 | 95.4 |
Redundancy | 3.1 | 2.9 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | Drops consisted of 100 nl protein in 20 mM HEPES buffer pH 7.5 and 100 nl reservoir 30 mM MgCl2, 30 mM CaCl2, 0.1 M Na HEPES/MOPS buffer pH 7.5, 12.5 % v/v MPD, 12.5 % w/v PEG 1000, 12.5 % w/v PEG 3350. Crystals appeared after 7 days. |