5IMP

Crystal structure of N299A 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	2014-09-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	123.848, 123.848, 202.283
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.380 - 2.038
R-factor	0.2032
Rwork	0.203
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kux
RMSD bond length	0.003
RMSD bond angle	0.644
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]	2.038
Number of reflections	114972
<I/σ(I)>	24.7
Completeness [%]	100.0
Redundancy	17

Crystallization Conditions

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