6GKE

Aleuria aurantia lectin AAL N224Q mutant in complex with Fucalpha1-6GlcNAc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-30
Detector	MAR CCD 165 mm
Wavelength(s)	0.9180
Spacegroup name	C 1 2 1
Unit cell lengths	132.320, 48.650, 57.610
Unit cell angles	90.00, 103.21, 90.00

Refinement procedure

Resolution	17.610 - 1.080
R-factor	0.1175
Rwork	0.117
R-free	0.12788
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mxc
RMSD bond length	0.005
RMSD bond angle	1.221
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.02)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.610	1.140
High resolution limit [Å]	1.080	1.080
Rmerge	0.062	0.332
Rmeas	0.072
Rpim	0.035	0.199
Number of reflections	151349	21595
<I/σ(I)>	12.1	3.7
Completeness [%]	99.2	93.3
Redundancy	4	3.7
CC(1/2)	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	290	12% PEG6000, 0.12 M citrate buffer pH 5.0.