2AET

R304K trichodiene synthase: Complex with Mg, pyrophosphate, and (4S)-7-azabisabolene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-01
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0000
Spacegroup name	P 31 2 1
Unit cell lengths	122.380, 122.380, 151.090
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.000 - 2.750
Rwork	0.216
R-free	0.25600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jfg
RMSD bond length	0.007
RMSD bond angle	1.200
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]	60.000	2.850
High resolution limit [Å]	2.750	2.750
Rmerge	0.138	0.554
Number of reflections	30895
<I/σ(I)>	13	3.2
Completeness [%]	88.6	91.1
Redundancy	6.2	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	PEG 8000, Sodium HEPES, Calcium chloride, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K