6FX2

crystal structure of Pholiota squarrosa lectin in complex with a decasaccharide

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	PIXEL
Collection date	2017-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	I 21 3
Unit cell lengths	101.862, 101.862, 101.862
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.010 - 1.700
R-factor	0.16498
Rwork	0.164
R-free	0.18773
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PhosLDodeca
RMSD bond length	0.015
RMSD bond angle	1.890
Data reduction software	XDS (20171111)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.010	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.048	0.550
Rpim	0.012	0.144
Number of reflections	19497	1048
<I/σ(I)>	45.9	7.3
Completeness [%]	100.0	100
Redundancy	32.2	29.7
CC(1/2)	1.000	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	3.2M Na malonate pH 5.0