6DWA

Structure of the 4497 Antibody Fab fragment bound to a Staphylococcus aureus wall techoic acid analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	63.681, 114.443, 156.364
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.563 - 1.922
R-factor	0.2084
Rwork	0.207
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kvn
RMSD bond length	0.007
RMSD bond angle	1.097
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7_648)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.990
High resolution limit [Å]	1.920	1.920
Rmerge	0.082	0.757
Number of reflections	87337	8494
<I/σ(I)>	20.2	2.2
Completeness [%]	99.5	98
Redundancy	5.7	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.16M Calcium Acetate, 0.08 M Sodium Cacodylate, pH 6.5, 14.4% PEG8000, and 20% glycerol