5IKA

Tobacco 5-epi-aristolochene synthase with 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	126.070, 126.070, 123.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.730 - 2.450
R-factor	0.1765
Rwork	0.174
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5im1
RMSD bond length	0.008
RMSD bond angle	1.053
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]	50.730	2.537
High resolution limit [Å]	2.450	2.450
Rmerge	0.074	0.517
Number of reflections	37117
<I/σ(I)>	14.44	2.08
Completeness [%]	99.9	99.67
Redundancy	6.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	278	100 mM MOPSO, pH 7, 200 mM Mg Acetate, 16% PEG 8000