7QXC

Recognition of Staphylococcus aureus wall teichoic acid analogue SA533 (compound 1) by Fab4461

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	2020-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 1 21 1
Unit cell lengths	58.191, 65.448, 74.338
Unit cell angles	90.00, 112.90, 90.00

Refinement procedure

Resolution	53.510 - 1.452
Rwork	0.174
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	separate constant and variable domains of PDB entry 5I1D
RMSD bond length	0.009
RMSD bond angle	1.498
Data reduction software	XDS (January 2020)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.510	1.530
High resolution limit [Å]	1.450	1.450
Rmerge	0.028	0.430
Rmeas	0.039	0.593
Rpim	0.027	0.406
Number of reflections	87656	10648
<I/σ(I)>	16.4	1.5
Completeness [%]	96.6	80.6
Redundancy	3.1	2.5
CC(1/2)	0.997	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	294	10 mM Tris-HCl; 250 mM sodium chloride; 12.9 % w/v polyethylene glycol 20,000; 150 mM CAPSO pH 9.5; 6 % v/v polyethylene glycol 300