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