2AEL

R304K Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)-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)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	122.710, 122.710, 151.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	80.000 - 2.500
Rwork	0.216
R-free	0.25100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jfg
RMSD bond length	0.007
RMSD bond angle	1.100
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]	80.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.084	0.343
<I/σ(I)>	15.9	4.1
Completeness [%]	91.9	75.8
Redundancy	5.3	4.2

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