3P5P

Crystal Structure of Taxadiene Synthase from Pacific Yew (Taxus brevifolia) in complex with Mg2+ and 13-aza-13,14-dihydrocopalyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.945
Spacegroup name	P 21 21 21
Unit cell lengths	55.464, 72.414, 206.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.094 - 1.816
R-factor	0.1677
Rwork	0.167
R-free	0.20500
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.924
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	HKL2Map
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.820	1.820
Rmerge	0.120	0.530
Number of reflections	75818
<I/σ(I)>	14.112	3.064
Completeness [%]	99.6	98.7
Redundancy	6.6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	mother liquor: 100 mM Bis-Tris (pH 6.5), 25% polyethylene glycol 3350, 200 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 277K