7XEF

Crystal Structure of the Y53F/N55A mutant of LEH complexed with (R)-(1-benzyl-3-phenylpyrrolidin-3-yl)methanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2022-02-09
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	49.862, 51.024, 65.077
Unit cell angles	69.89, 79.16, 63.81

Refinement procedure

Resolution	43.700 - 1.816
R-factor	0.1436
Rwork	0.141
R-free	0.18990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nww
RMSD bond length	0.012
RMSD bond angle	1.102
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]	43.700	1.881
High resolution limit [Å]	1.816	1.816
Number of reflections	45725	4212
<I/σ(I)>	12.23
Completeness [%]	93.8
Redundancy	3.7
CC(1/2)	0.996	0.940

Crystallization Conditions

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