4KVD

Crystal structure of Aspergillus terreus aristolochene synthase complexed with (4aS,7S)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolin-1-ium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	122.788, 122.788, 202.532
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.1743
Rwork	0.174
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oa6
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	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.094	0.277
Number of reflections	69660
<I/σ(I)>	30	9.333
Completeness [%]	100.0	100
Redundancy	11.2	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	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 Bis-Tris, pH 7.0, 200 mM lithium sulfate, 27% w/v PEG3350) against 500 uL precipitant, VAPOR DIFFUSION, HANGING DROP, temperature 277K