5ILH

Tobacco 5-epi-aristolochene synthase with CAPSO buffer molecule and Ca2+ ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	126.280, 126.280, 123.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.650 - 2.100
R-factor	0.186
Rwork	0.185
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5im1
RMSD bond length	0.006
RMSD bond angle	0.896
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]	44.650	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.273	1.201
Number of reflections	58598
<I/σ(I)>	5.26	1.16
Completeness [%]	100.0	100
Redundancy	8.6	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	278	100 mM CAPSO, pH 8.5, 100 mM Ca Acetate, 10% PEG 8000