4KVY

Crystal structure of 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	2012-10-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	124.251, 124.251, 202.997
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.19
Rwork	0.190
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kvi
RMSD bond length	0.006
RMSD bond angle	1.009
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	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.130	0.680
Number of reflections	130831
<I/σ(I)>	14.15	3.3
Completeness [%]	99.4	98.8
Redundancy	7.4	7.3

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 (2% Tacsimate, pH 6.0, 100 mM Bis-Tris, pH 7.0, 16% w/v PEG3350) against 500 uL precipitant, VAPOR DIFFUSION, HANGING DROP, temperature 277K