5O7W

Crystal structure of the 4-FLUORO RSL lectin in complex with Lewis x tetrasaccharide

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	2017-03-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.93221
Spacegroup name	F 2 3
Unit cell lengths	130.465, 130.465, 130.465
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 1.350
R-factor	0.12799
Rwork	0.127
R-free	0.15573
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o7v
RMSD bond length	0.015
RMSD bond angle	1.803
Data reduction software	XDS (20160617)
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.900	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.052	0.164
Rpim	0.023	0.074
Number of reflections	40182	1980
<I/σ(I)>	22.6	8.7
Completeness [%]	99.5	98
Redundancy	6.8	6.6
CC(1/2)	0.995	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	Morpheus 1-9: 60mM divalent, 100 mM buffer pH 7.5, 20% peg550MME and 10M peg20K