5IMN

Crystal structure of N299A/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	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97920
Spacegroup name	P 31 2 1
Unit cell lengths	124.299, 124.299, 202.631
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.532 - 2.527
R-factor	0.1968
Rwork	0.195
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kux
RMSD bond length	0.008
RMSD bond angle	1.123
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.520
Number of reflections	61282
<I/σ(I)>	14.8
Completeness [%]	99.9
Redundancy	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	200 mM NaCl, 100 mM HEPES (pH 7.5), 25% PEG 3350