6IES

Onion lachrymatory factor synthase (LFS) containing (E)-2-propen 1-ol (crotyl alcohol)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-22
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.0000
Spacegroup name	P 43
Unit cell lengths	50.090, 50.090, 141.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.690 - 1.800
R-factor	0.18
Rwork	0.179
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gte
RMSD bond length	0.013
RMSD bond angle	1.596
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.095	0.530
Number of reflections	32193	1565
<I/σ(I)>	28.5
Completeness [%]	99.9	100
Redundancy	7.4	7.6
CC(1/2)		0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	20% PEG6000, 0.1 M MES-Na