5LCX

Isopiperitenone reductase from Mentha piperita in complex with NADP

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	2015-07-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9725
Spacegroup name	P 21 21 21
Unit cell lengths	60.180, 65.410, 94.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.810 - 1.709
R-factor	0.1402
Rwork	0.139
R-free	0.16630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o26
RMSD bond length	0.013
RMSD bond angle	1.241
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]	65.410	1.740
High resolution limit [Å]	1.709	1.709
Rmerge	0.050	0.158
Number of reflections	41295
<I/σ(I)>	21.2
Completeness [%]	100.0	99.7
Redundancy	5.8	4.9
CC(1/2)	0.994

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)