7QXD
Recognition of Staphylococcus aureus wall teichoic acid analogue SA475 (compound 2) by Fab4497
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-06-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97933 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.392, 113.371, 154.557 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 90.016 - 1.649 |
Rwork | 0.175 |
R-free | 0.20180 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5d6c |
RMSD bond length | 0.010 |
RMSD bond angle | 1.548 |
Data reduction software | XDS (Jan 31, 2020) |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC (5.8.0258) |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 91.410 | 1.740 |
High resolution limit [Å] | 1.649 | 1.649 |
Rmerge | 0.077 | 1.047 |
Rmeas | 0.092 | 1.247 |
Rpim | 0.049 | 0.670 |
Number of reflections | 127285 | 19760 |
<I/σ(I)> | 12 | 1.5 |
Completeness [%] | 92.9 | 100 |
Redundancy | 6.5 | 6.5 |
CC(1/2) | 0.998 | 0.661 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 10 mM 2-(N-morpholino)ethanesulfonic acid-NaOH pH 6.2, 0.25 M sodium chloride, 20% (w/v) poly-ethylene glycol 4000, 10% (v/v) glycerol, 200 mM magnesium sulphate |