6TSQ

Marasmius oreades agglutinin (MOA) activated by manganese (II)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.85051
Spacegroup name	P 63 2 2
Unit cell lengths	120.952, 120.952, 99.477
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.300 - 1.850
Rwork	0.156
R-free	0.18240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ef2
RMSD bond length	0.013
RMSD bond angle	0.815
Data reduction software	XDS (September 26, 2012)
Data scaling software	XDS (September 26, 2012)
Phasing software	PHASER (7.0.078)
Refinement software	REFMAC (7.0.078)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.046	0.256
Rmeas	0.055	0.361
Rpim	0.030	0.256
Number of reflections	63674	1262
<I/σ(I)>	22.8
Completeness [%]	90.2	57.8
Redundancy	3.9	1.9
CC(1/2)	0.998	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	0.1 M cacodylate/HCl pH 6.5, 16% PEG 8000, 0.15M sodium acetate, 5 mM MnCl2, 12.5% DMSO, 5mM DTT