7PRG

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

This is a non-PDB format compatible entry.

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	2020-09-16
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	52.900, 73.870, 55.003
Unit cell angles	90.00, 94.58, 90.00

Refinement procedure

Resolution	42.920 - 1.900
R-factor	0.1941
Rwork	0.191
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gzt
RMSD bond length	0.010
RMSD bond angle	1.269
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.000	2.080	1.890
High resolution limit [Å]	1.850	1.900	1.850
Rmerge	0.097
Rpim		17.000
Number of reflections	34855	4860	1586
<I/σ(I)>	11.3
Completeness [%]	96.6
Redundancy	7
CC(1/2)	1.000		0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.1 M Tris/DCl, pD 7.1, 20% (w/v) PEG 4000
1	VAPOR DIFFUSION, SITTING DROP		292	0.1 M Tris/DCl, pD 7.1, 20% (w/v) PEG 4000