3V1X

Crystal structure of 2-methylisoborneol synthase from Streptomyces coelicolor A3(2) in complex with Mg2+ and 2-fluorogeranyl 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	2011-07-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 43 2 2
Unit cell lengths	99.635, 99.635, 104.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.381 - 1.955
R-factor	0.1787
Rwork	0.176
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v1v
RMSD bond length	0.022
RMSD bond angle	1.788
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (AutoMR)
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.128	0.849
Number of reflections	37222
<I/σ(I)>	14.3	2.5
Completeness [%]	95.9	93.6
Redundancy	9.5	8.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.8 M Succinic acid pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K