5HC7

Crystal structure of lavandulyl diphosphate synthase from Lavandula x intermedia in complex with S-thiolo-isopentenyldiphosphate

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	54.392, 141.606, 78.918
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.050
R-factor	0.1707
Rwork	0.169
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v7u
RMSD bond length	0.024
RMSD bond angle	2.077
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]	25.000	25.000	2.120
High resolution limit [Å]	2.050	4.410	2.050
Rmerge	0.056	0.025	0.420
Rmeas	0.066	0.030	0.498
Rpim	0.035	0.016	0.265
Total number of observations	66902
Number of reflections	19241
<I/σ(I)>	9.8
Completeness [%]	98.9	99.2	93.4
Redundancy	3.5	3.4	3.3
CC(1/2)		0.999	0.853

Crystallization Conditions

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