4K20

Crystal structure of Canavalia boliviana lectin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9999
Spacegroup name	P 31 2 1
Unit cell lengths	71.630, 71.630, 167.791
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.184 - 3.400
R-factor	0.1957
Rwork	0.193
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.147
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.033	58.184	3.580
High resolution limit [Å]	3.400	10.750	3.400
Rmerge		0.044	0.497
Total number of observations		2382	10939
Number of reflections	7344
<I/σ(I)>	13.2	13.2	1.5
Completeness [%]	100.0	98.9	100
Redundancy	10.2	8.4	10.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor difusion, hanging drop	8.5	293	0.1 M Tris-HCl pH 8.5, 0.09 M halogens (Morpheus screen), 30% PEG 8000, vapor difusion, hanging drop, temperature 293K