7QUJ

Structure of NsNEPS2, a 7S-cis-trans nepetalactone synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.753, 106.680, 142.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.540 - 1.850
R-factor	0.1724
Rwork	0.171
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f9q
RMSD bond length	0.008
RMSD bond angle	1.051
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.540	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.057	0.775
Number of reflections	88386	7393
<I/σ(I)>	23.3
Completeness [%]	97.8
Redundancy	12.2
CC(1/2)	0.990	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.2 M Sodium acetate with 11.5% w/v PEG 4000