5IM1

Tobacco 5-epi-aristolochene synthase without buffer molecule in the active site

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	2013-04-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	127.770, 127.770, 125.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.170 - 1.880
R-factor	0.1695
Rwork	0.168
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eat
RMSD bond length	0.008
RMSD bond angle	0.949
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]	45.170	1.947
High resolution limit [Å]	1.880	1.880
Rmerge	0.099	0.514
Number of reflections	55532
<I/σ(I)>	10.16	1.87
Completeness [%]	65.8	52.76
Redundancy	5	2.7
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	278	Crystal reservoir solution:100 mM MOPSO, pH 7, 100 mM Mg Acetate, 10% PEG 8000,Soaked in 200 mM Sodium maleate (pH 7) added reservoir.