6FX3

crystal structure of Pholiota squarrosa lectin in complex with a dodecasaccharide

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	101.744, 101.744, 101.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.000 - 1.700
R-factor	0.15883
Rwork	0.157
R-free	0.18661
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PhoslOcta
RMSD bond length	0.014
RMSD bond angle	2.064
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]	41.540	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.050	0.663
Rpim	0.018	0.239
Number of reflections	19409	1020
<I/σ(I)>	32.8	4.6
Completeness [%]	100.0	100
Redundancy	17.3	16.9
CC(1/2)	1.000	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	3.4 M Na malonate pH5