5ILY

Tobacco 5-epi-aristolochene synthase with BIS-TRIS buffer molecule and diphosphate (PPi)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	126.740, 126.740, 124.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.198 - 2.450
R-factor	0.1833
Rwork	0.182
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5im1
RMSD bond length	0.009
RMSD bond angle	1.161
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.200	2.538
High resolution limit [Å]	2.450	2.450
Rmerge	0.146	3.322
Number of reflections	35732
<I/σ(I)>	10.36	1.2
Completeness [%]	94.3	96.87
Redundancy	9.8	9.8
CC(1/2)	0.997	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	Crystallizion reserior:100 mM MOPSO, pH 7, 300 mM Mg Acetate, 13% PEG 8000,Soaked in 50 mM MOPSO (pH 7), 110 mM Mg Acetate, 10% PEG 8000, 10 mM BIS-TRIS (pH 6.5), 1 mM inorganic diphosphate (PPi)