7EQL

Crystal structure of (+)-pulegone reductase from Mentha piperita

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 62
Unit cell lengths	120.111, 120.111, 57.626
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	104.019 - 2.720
R-factor	0.2767
Rwork	0.275
R-free	0.30210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hfj
Data reduction software	HKL-3000
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]	104.020	104.020	2.870
High resolution limit [Å]	2.720	8.600	2.720
Rmerge	0.034	0.029	0.473
Rmeas	0.039	0.034	0.539
Rpim	0.019	0.018	0.255
Total number of observations	50025	1343	7898
Number of reflections	12444	404	1862
<I/σ(I)>	19.6	31.7	3.1
Completeness [%]	96.3	92.3	99.3
Redundancy	4	3.3	4.2
CC(1/2)	0.999	0.998	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1M Ammonium sulfate , 0.1 M Bis-Tris (pH 5.5), 1% W/V PEG 3350