4KUX

Crystal structure of Aspergillus terreus aristolochene synthase complexed with farnesyl thiolodiphosphate (FSPP)

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	123.952, 123.952, 203.542
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.1893
Rwork	0.189
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kvd
RMSD bond length	0.014
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER ((CCP4))
Refinement software	PHENIX ((phenix.refine: dev_1370))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.102
Number of reflections	142435
<I/σ(I)>	30.375	1.522
Completeness [%]	100.0	100
Redundancy	11.3	10.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	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, 1.5 mM FSPP) + 3 uL precipitant (200 mM magnesium acetate, 17% PEG3350) against 500 uL precipitant, VAPOR DIFFUSION, HANGING DROP, temperature 277K