4KVI

Crystal structure of Aspergillus terreus aristolochene synthase complexed with (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolin-1-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	2012-07-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	123.397, 123.397, 201.605
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.2083
Rwork	0.208
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kvd
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER ((CCP4i))
Refinement software	PHENIX ((phenix.refine: dev_1370))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.106	0.569
Number of reflections	96118
<I/σ(I)>	16.304	3.25
Completeness [%]	99.1	99.9
Redundancy	5.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	277	3 uL protein (10 mg/mL ATAS, 20 mM MES, pH 6.5, 1.9 mM magnesium chloride, 120 mM sodium chloride, 3 mM BME, 1.6 mM sodium pyrophosphate, 1.5 mM inhibitor) + 3 uL precipitant (100 mM HEPES, pH 7.7, 200 mM magnesium chloride, 23% w/v PEG3350) against 500 uL precipitant, VAPOR DIFFUSION, HANGING DROP, temperature 277K