4PF5

Crystal structure of Concanavalin A complexed with a synthetic derivative of high-mannose chain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	H 3 2
Unit cell lengths	125.901, 125.901, 181.972
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.985 - 2.040
R-factor	0.1808
Rwork	0.178
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.212
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.529	46.765	2.150
High resolution limit [Å]	2.040	6.450	2.040
Rmerge		0.102	0.594
Rmeas	0.176
Rpim	0.059	0.038	0.211
Total number of observations	316169	10092	45938
Number of reflections	35512
<I/σ(I)>	8.2	14.5	3.1
Completeness [%]	100.0	99.7	100
Redundancy	8.9	8.4	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Sodium Acetate, 1,4-dioxane