3M02

The Crystal Structure of 5-epi-aristolochene synthase complexed with (2-cis,6-trans)-2-fluorofarnesyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2006-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97944
Spacegroup name	P 41 21 2
Unit cell lengths	125.500, 125.500, 121.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 2.500
Rwork	0.198
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eat
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.370	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.089	0.543
Number of reflections	34474	3718
<I/σ(I)>	23.17	4.5
Completeness [%]	99.9	99.1
Redundancy	9.57	9.45

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	15% PEG 8000, 200 mM magnesium acetate, 100 mM MOPSO, pH 7.0, vapor diffusion, hanging drop, temperature 277K