5ER8

Crystal structure of cyclization domain of Phomopsis amygdali fusicoccadiene synthase complexed with manganese ions and neridronate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.18
Spacegroup name	P 32 2 1
Unit cell lengths	142.601, 142.601, 117.632
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.386 - 2.500
R-factor	0.2245
Rwork	0.207
R-free	0.23850
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.260
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXCD
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall
Low resolution limit [Å]	43.400
High resolution limit [Å]	2.500
Number of reflections	48128
<I/σ(I)>	30
Completeness [%]	100.0
Redundancy	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1.05 M sodium formate, 0.075 M manganese formate, 0.1 M sodium acetate (pH 4.4)