1JFA

Trichodiene Synthase from Fusarium Sporotrichioides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-25
Detector	SBC-2
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	122.164, 122.164, 151.247
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.218 *
Rwork	0.218
R-free	0.25050
Structure solution method	Single isomorphous replacement with anomalous scattering
RMSD bond length	0.007
RMSD bond angle	18.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	DM
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.069 *	0.310 *
Total number of observations	386732 *
Number of reflections	45629
<I/σ(I)>	9.3
Completeness [%]	99.1 *	94.5 *
Redundancy	8.5	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	PEG 4000, calcium chloride, sodium HEPES, pH 6.9, VAPOR DIFFUSION, HANGING DROP at 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	20 (mg/ml)
2	1	reservoir	HEPES	0.1 (M)	pH6.9
3	1	reservoir		50 (mM)
4	1	reservoir	PEG8000	6-10 (%(w/v))