6TSN

Marasmius oreades agglutinin (MOA), papain back.swap W208Q-Q276W variant

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	P 63 2 2
Unit cell lengths	121.615, 121.615, 100.032
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.600 - 1.600
Rwork	0.185
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ef2
RMSD bond length	0.013
RMSD bond angle	0.960
Data reduction software	XDS (22-Sep-2015)
Data scaling software	XDS (22-Sep-2015)
Phasing software	REFMAC (7.0.078)
Refinement software	REFMAC (7.0.078)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.600	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.127	1.749
Rmeas	0.145	2.359
Rpim	0.051	1.572
Number of reflections	104686	2154
<I/σ(I)>	14.1
Completeness [%]	94.8	77.6
Redundancy	3.9	2.9
CC(1/2)	0.998	0.265

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, 14% PEG 8000, 0.2 M calcium acetate, 10% DMSO, 5 mM DTT