7VR2

Crystal structure of (-)-pulegone reductase PR1292 from Nepeta tenuifolia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	65.609, 70.863, 81.191
Unit cell angles	90.00, 100.56, 90.00

Refinement procedure

Resolution	19.954 - 2.400
R-factor	0.2089
Rwork	0.206
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7eql
Data reduction software	HKL-2000
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.954	19.950	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.084	0.036	1.274
Rmeas	0.091	0.040	1.389
Rpim	0.035	0.015	0.545
Total number of observations		3417	22632
Number of reflections	55375	528	3587
<I/σ(I)>	11.4	34.3	1.5
Completeness [%]	99.1	89.7	98.1
Redundancy	6.8	6.5	6.3
CC(1/2)	0.999	0.999	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M ammonium sulfate, 0.1 M Bis-Tris (pH 6.5), 25 % W/V PEG 3350