3LZ9

The Crystal Structure of 5-epi-aristolochene synthase M4 mutant complexed with (2-trans,6-trans)-2-fluorofarnesyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	126.330, 126.330, 121.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.280
Rwork	0.243
R-free	0.24600
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]	50.000	2.380
High resolution limit [Å]	2.280	2.280
Rmerge	0.083	0.505
Number of reflections	30872	5064
<I/σ(I)>	15.99	3.7
Completeness [%]	99.2	93.7
Redundancy	7.72	6.1

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