5IMI

Crystal structure of S303A Aspergillus terreus aristolochene synthase complexed with (1S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	124.127, 124.127, 203.411
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.521 - 2.462
R-factor	0.2134
Rwork	0.212
R-free	0.25050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kux
RMSD bond length	0.002
RMSD bond angle	0.583
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_1803)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.460
Number of reflections	66366
<I/σ(I)>	19.7
Completeness [%]	100.0
Redundancy	13.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	200 mM ammonium acetate, 20% (w/v) PEG 3350