1YYR

Y305F Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)-7-azabisabolene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2004-06-12
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00000
Spacegroup name	P 31 2 1
Unit cell lengths	122.020, 122.020, 150.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.500
Rwork	0.219
R-free	0.25500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1yyq
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]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.126	0.409
Number of reflections	45564
<I/σ(I)>	13.2	2.2
Completeness [%]	99.0	91
Redundancy	5.1

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 277K