7XEE

Crystal Structure of the Y53F/N55A mutant of LEH complexed with 2-(3-phenyloxetan-3-yl)ethanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2022-02-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.795, 49.040, 62.223
Unit cell angles	90.00, 92.97, 90.00

Refinement procedure

Resolution	38.500 - 1.877
R-factor	0.1618
Rwork	0.159
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nww
RMSD bond length	0.007
RMSD bond angle	0.919
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.500	1.945
High resolution limit [Å]	1.877	1.877
Number of reflections	21088	1982
<I/σ(I)>	8.62
Completeness [%]	99.3
Redundancy	7.5
CC(1/2)	0.996	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Nacl, BIS-TRIS pH5.5, Polyethylene glycol 3350