4K21

Crystal structure of Canavalia boliviana lectin in complex with Xman

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.4558
Spacegroup name	I 2 2 2
Unit cell lengths	64.970, 66.590, 108.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.396 - 1.600
R-factor	0.1485
Rwork	0.146
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.314
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.792	28.396	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.052	0.207
Total number of observations		7073	10505
Number of reflections	29896
<I/σ(I)>	17.4	11	3.7
Completeness [%]	95.1	97.4	73
Redundancy	6.4	6.7	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor difusion, hanging drop	7.5	293	0.1 M HEPES pH 7.5, 3 M sodium formate, vapor difusion, hanging drop, temperature 293K