5ILJ

Tobacco 5-epi-aristolochene synthase with BIS-TRIS buffer molecule

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	126.520, 126.520, 122.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.730 - 2.050
R-factor	0.1611
Rwork	0.160
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5im1
RMSD bond length	0.007
RMSD bond angle	0.976
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]	44.730	2.123
High resolution limit [Å]	2.050	2.050
Rmerge	0.089	0.519
Number of reflections	54352
<I/σ(I)>	11.96	2.01
Completeness [%]	86.7	82
Redundancy	6.8	3.4
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	278	100 mM BIS-TRIS, pH 6.5, 300 mM Ca Acetate, 16% PEG 8000