5HC8

Crystal structure of lavandulyl diphosphate synthase from Lavandula x intermedia in complex with dimethylallyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-11
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	54.211, 140.235, 78.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.870
R-factor	0.1729
Rwork	0.171
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v7u
RMSD bond length	0.021
RMSD bond angle	2.068
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.940
High resolution limit [Å]	1.870	4.030	1.870
Rmerge	0.039	0.019	0.349
Rmeas	0.045	0.021	0.400
Rpim	0.021	0.010	0.190
Total number of observations	111471
Number of reflections	25038
<I/σ(I)>	18.8
Completeness [%]	99.0	96.1	96.9
Redundancy	4.5	4.3	4.2
CC(1/2)		0.999	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Ammonium Sulfate, Glycerol, PEG400