4GWI

His 62 mutant of the lectin binding domain of lectinolysin complexed with Lewis y

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	2012-06-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.99
Spacegroup name	P 43 21 2
Unit cell lengths	67.097, 67.097, 99.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.950 - 1.600
R-factor	0.1695
Rwork	0.168
R-free	0.19017
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	2.539
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.106	0.115	0.458
Number of reflections	30563
<I/σ(I)>	17.4
Completeness [%]	99.2	93.7	99.7
Redundancy	14	12	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.75	294	2.4M MgSO4, 0.1M KCl, 0.1M Tris, pH 8.75, VAPOR DIFFUSION, HANGING DROP, temperature 294K