2Q9Y

Trichodiene synthase: Complex with Mg, inorganic pyrophosphate, and benzyl triethyl ammonium cation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-02-10
Detector	ADSC QUANTUM 4
Wavelength(s)	0.99
Spacegroup name	P 31 2 1
Unit cell lengths	122.488, 122.488, 150.494
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.850
Rwork	0.216
R-free	0.26500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jfg
RMSD bond length	0.007
RMSD bond angle	1.230
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.850	2.850
Rmerge	0.088	0.616
Number of reflections	27213
<I/σ(I)>	2.6	2.6
Completeness [%]	94.4
Redundancy	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	HEPES, PEG 8000, Calcium chloride, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K