5L4S

Isopiperitenone reductase from Mentha piperita in complex with NADP and beta-Cyclocitral

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	P 21 21 21
Unit cell lengths	60.113, 65.612, 94.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.769 - 1.410
R-factor	0.1547
Rwork	0.153
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o26
RMSD bond length	0.016
RMSD bond angle	1.492
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_2294: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.950	1.450
High resolution limit [Å]	1.410	1.410
Rmerge	0.073
Number of reflections	72941
<I/σ(I)>	10.4	1.3
Completeness [%]	99.9	99.3
Redundancy	6.1	4.7
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277.15	0.09 M NPS (0.3M Sodium nitrate, 0.3 Sodium phosphate dibasic, 0.3M Ammonium sulfate), 0.1 M Buffer sytem 1 pH 6.5 (1M Imidazole; MES monohydrate), 50% Precipitant mix 1 (40% v/v PEG 500 MME, 20 % w/v PEG 20000)