9VBW

Lectin FRIL from Lablab purpureus complexed to Lewis X tetrasaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2020-08-29
Detector	RAYONIX MX300HE
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	121.825, 75.237, 241.808
Unit cell angles	90.00, 95.97, 90.00

Refinement procedure

Resolution	29.140 - 2.490
R-factor	0.2072
Rwork	0.207
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qmo
RMSD bond length	0.005
RMSD bond angle	0.928
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.140	2.580
High resolution limit [Å]	2.490	2.490
Rmerge	0.083	0.402
Number of reflections	128114	11275
<I/σ(I)>	7.3
Completeness [%]	83.5	74.3
Redundancy	2.8	2.7
CC(1/2)	0.961	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	0.2 M ammonium fluoride, pH 6.2, 20% PEG 3350