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