6FHD
Crystal Structure of the Amyloid-like, out-of-register beta-sheets, polymorph of the LFKFFK segment from the S. aureus PSMalpha3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-05-02 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9763 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 41.030, 11.730, 24.610 |
Unit cell angles | 90.00, 121.89, 90.00 |
Refinement procedure
Resolution | 19.300 - 1.850 |
R-factor | 0.1728 |
Rwork | 0.171 |
R-free | 0.18690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Ideal beta-strand of poly-alanine |
RMSD bond length | 0.017 |
RMSD bond angle | 1.893 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.300 | 19.300 | 1.960 |
High resolution limit [Å] | 1.850 | 5.550 | 1.850 |
Rmerge | 0.284 | 0.219 | 0.547 |
Rmeas | 0.292 | 0.232 | 0.563 |
Number of reflections | 913 | 35 | 148 |
<I/σ(I)> | 9.07 | 9.71 | 5.61 |
Completeness [%] | 96.3 | 87.5 | 91.9 |
Redundancy | 17.636 | 14.857 | 17.5 |
CC(1/2) | 0.993 | 0.998 | 0.946 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Reservoir contained 0.1 M Sodium acetate pH 5.1 , 45 %w/v PEG 400, 0.09 M LiSO4 |