6F9Q

Binary complex of a 7S-cis-cis-nepetalactol cyclase from Nepeta mussinii with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	63.921, 107.750, 69.361
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	47.160 - 1.400
R-factor	0.1513
Rwork	0.150
R-free	0.16820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bgk
RMSD bond length	0.011
RMSD bond angle	1.562
Data reduction software	XDS (2016-11-01)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.160	47.160	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.090	0.036	1.564
Rmeas	0.097	0.039	1.690
Rpim	0.037	0.015	0.637
Number of reflections	175909	1122	8610
<I/σ(I)>	11.2
Completeness [%]	98.6	99.2	97
Redundancy	6.9	6.4	6.9
CC(1/2)	0.999	0.998	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	NULL