4KWD

Crystal structure of Aspergillus terreus aristolochene synthase complexed with (1R,8R,9aS)-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	2012-10-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	123.865, 123.865, 202.081
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.374 - 1.857
R-factor	0.1934
Rwork	0.193
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kvi
RMSD bond length	0.015
RMSD bond angle	1.513
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	1.930
High resolution limit [Å]	1.857	1.857
Rmerge	0.102	0.763
Number of reflections	151240
<I/σ(I)>	17.519	2.781
Completeness [%]	100.0	100
Redundancy	6.8	6.6

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 (200 mM sodium malonate, pH 7.0, 15% w/v PEG3350) against 500 uL precipitant, VAPOR DIFFUSION, HANGING DROP, temperature 277K