5ILD

Tobacco 5-epi-aristolochene synthase with MES buffer molecule and Mg2+ ions

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	126.910, 126.910, 123.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.160 - 2.120
R-factor	0.1741
Rwork	0.173
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5im1
RMSD bond length	0.008
RMSD bond angle	0.934
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.160	2.196
High resolution limit [Å]	2.120	2.120
Rmerge	0.082	0.539
Number of reflections	57249
<I/σ(I)>	13.17	2.36
Completeness [%]	99.5	100
Redundancy	8.4	4.8
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	278	100 mM MOPSO, pH 7, 100 mM Mg Acetate, 10% PEG 8000