1DQ4

A transient unlocked concanavalin A structure with MN2+ bound in the transition metal ion binding site S1 and an empty calcium binding site S2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	1996-12-20
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	60.890, 85.014, 91.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.900
R-factor	0.2
Rwork	0.200
R-free	0.24600
RMSD bond length	0.008
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.000	3.030
High resolution limit [Å]	2.900	2.900
Rmerge	0.092	0.392
Number of reflections	11615
<I/σ(I)>	6	2.8
Completeness [%]	96.2	96.4
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5	277	2.0 M ammonium sulphate, 100 mM sodium acetate, 3% PEG4000, 7 mM MnCl2, unlocked metal-free concanavalin A crystals were soaked with Mn2+, pH 5.0, temperature 277.0K