3V1V

Crystal structure of 2-methylisoborneol synthase from Streptomyces coelicolor A3(2) in complex with Mg2+ and geranyl-S-thiolodiphosphate

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 315
Wavelength(s)	1.008
Spacegroup name	P 43 2 2
Unit cell lengths	99.392, 99.392, 105.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.976 - 1.800
R-factor	0.1515
Rwork	0.150
R-free	0.17590
Structure solution method	SAD
RMSD bond length	0.029
RMSD bond angle	2.191
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (AuotoSol)
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.099	0.495
Number of reflections	49647
<I/σ(I)>	23.7	4.5
Completeness [%]	100.0	100
Redundancy	10.3	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	100 mM Bis-Tris (pH 6.5), 25% polyethylene glycol 3350, 200 mM (NH4)2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 277K