6NBR

Crystal Structure of Piper methysticum Kavalactone Reductase 1 in complex with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	63.220, 63.239, 333.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.130 - 2.800
R-factor	0.2375
Rwork	0.218
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Phyre2 model
RMSD bond length	0.006
RMSD bond angle	0.790
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.440	2.940
High resolution limit [Å]	2.800	2.800
Number of reflections	33052	3212
<I/σ(I)>	8.2
Completeness [%]	96.9
Redundancy	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294.15	NH4Ac 0.35 M, HEPES 0.1M, PEG 3350 25% w/v