3CKE

Crystal structure of aristolochene synthase in complex with 12,13-difluorofarnesyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-07
Detector	ADSC QUANTUM 210
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	61.534, 146.842, 84.110
Unit cell angles	90.00, 97.87, 90.00

Refinement procedure

Resolution	56.300 - 2.400
Rwork	0.245
R-free	0.29000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2e4o
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.300	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.095	0.649
Number of reflections	57488
<I/σ(I)>	14.3
Completeness [%]	99.6	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	VAPOR DIFFUSION, HANGING DROP, temperature 277K