5L51

Menthone neomenthol reductase from Mentha piperita

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	I 41 2 2
Unit cell lengths	79.019, 79.019, 254.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.818 - 2.660
R-factor	0.237
Rwork	0.234
R-free	0.29210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o26
RMSD bond length	0.012
RMSD bond angle	1.473
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX ((dev_2386: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.460	2.730
High resolution limit [Å]	2.660	2.660
Rmerge	0.218
Rpim	0.067
Number of reflections	12108
<I/σ(I)>	7.8
Completeness [%]	100.0	100
Redundancy	12.3	12.1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277.15	0.1M imidazole pH 8 and 1M sodium citrate