1NXD

Crystal structure of MnMn Concanavalin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	AREA DETECTOR
Detector	MARRESEARCH
Wavelength(s)	0.8423
Spacegroup name	C 2 2 21
Unit cell lengths	101.300, 118.000, 249.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.000 - 1.900
Rwork	0.184
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nls
RMSD bond length	0.007
RMSD bond angle	1.700
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.000 *	2.000
High resolution limit [Å]	1.900 *	1.900 *
Rmerge	0.020 *	0.048 *
Total number of observations	324343 *
Number of reflections	111379 *	15414 *
<I/σ(I)>	34.6	16.71
Completeness [%]	94.9 *	93 *
Redundancy	2.88	2.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Gel Acupuncture Method (GAME)	8	293	PEG 6000, Sodium Chloride, Calcium Chloride, Manganese Chloride, Sodium Azide, Tris-HCl , pH 8, Gel Acupuncture Method (GAME), temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
10	1	reservoir		200 (mM)
11	1	reservoir		1 (mM)
12	1	reservoir		1 (mM)
13	1	reservoir		3 (mM)
2	1	drop	Tris-HCl	100 (mM)	pH8.0
3	1	drop		200 (mM)
4	1	drop		1 (mM)
5	1	drop		1 (mM)
6	1	drop		3 (mM)
7	1	drop	heptakis(6-S-beta-D-galactopyranosyl-6-thio)-cyclomaltoheptaose	4.2 (mM)
8	1	reservoir	PEG6000	12 (%(w/v))
9	1	reservoir	Tris-HCl	100 (mM)	pH8.0