7BBC

Joint X-ray/neutron room temperature structure of perdeuterated PLL lectin in complex with perdeuterated L-fucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Xenocs GeniX 3D Cu HF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2020-01-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.542
Spacegroup name	I 2 2 2
Unit cell lengths	72.665, 89.210, 159.235
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.990 - 2.200
Rwork	0.191
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c9o
RMSD bond length	0.010
RMSD bond angle	1.323
Data reduction software	LAUEGEN
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.000	2.320	1.880
High resolution limit [Å]	1.840	2.200	1.840
Rmerge	0.110	0.330	0.580
Number of reflections	45276	2822	2766
<I/σ(I)>	14.7
Completeness [%]	100.0
Redundancy	11.5
CC(1/2)	1.000		0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Na/K tartrate dissolved in D2O, soaked with 50 mM perdeuterated fucose-d12 dissolved in D2O
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Na/K tartrate dissolved in D2O, soaked with 50 mM perdeuterated fucose-d12 dissolved in D2O