7QXE
Recognition of Staphylococcus aureus wall teichoic acid analogue TB87 (compound 3) 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 | 2019-12-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97926 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.033, 112.915, 154.993 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.004 - 1.840 |
Rwork | 0.188 |
R-free | 0.21790 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5d6c |
RMSD bond length | 0.008 |
RMSD bond angle | 1.473 |
Data reduction software | XDS (Mar 15, 2019) |
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] | 46.980 | 1.900 |
High resolution limit [Å] | 1.840 | 1.840 |
Rmerge | 0.085 | 1.787 |
Rmeas | 0.100 | 2.124 |
Rpim | 0.054 | 1.135 |
Number of reflections | 98208 | 9538 |
<I/σ(I)> | 11.6 | 0.9 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.6 | 6.5 |
CC(1/2) | 0.999 | 0.601 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 294 | 10 mM MES-NaOH pH 6.2; 0.25 M sodium chloride; 20% (w/v) PEG 4000; 0.1 M Tris-HCl pH 8.5; 0.2 M lithium sulfate |