5LDG

Isopiperitenone reductase from Mentha piperita in complex with Isopiperitenone and NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	60.560, 65.490, 95.109
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.939 - 1.300
R-factor	0.1203
Rwork	0.120
R-free	0.14560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o26
RMSD bond length	0.011
RMSD bond angle	1.121
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_2386: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.560	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.103	0.367
Number of reflections	92810
<I/σ(I)>	11.4	5.1
Completeness [%]	99.2	98.2
Redundancy	6	5.7
CC(1/2)	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277.15	0.06M Divalents (0.3M Magnesium chloride hexahydrate; 0.3M Calcium chloride dihydrate), 0.1M Buffer system 3 pH 8.5 (1M Tris (base); BICINE), 50% Precipitant Mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350)