6BE4

Crystal structure of a polysaccharide-binding human Fab (F598) in complex with nona-N-acetyl-D-glucosamine (9NAc)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 2 1
Unit cell lengths	55.995, 42.697, 106.500
Unit cell angles	90.00, 94.47, 90.00

Refinement procedure

Resolution	33.271 - 1.900
R-factor	0.1663
Rwork	0.164
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6be2
RMSD bond length	0.007
RMSD bond angle	0.962
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.271	2.010
High resolution limit [Å]	1.900	1.900
Rmerge	0.068	0.296
Rmeas	0.080	0.348
Number of reflections	40087	6403
<I/σ(I)>	12.11	4.03
Completeness [%]	99.4	98.8
Redundancy	3.6	3.6
CC(1/2)	0.996	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	15% PEG 4000, 20% iso-propanol, 0.1 M sodium citrate pH 5.6