5HC6

Crystal structure of lavandulyl diphosphate synthase from Lavandula x intermedia in apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	54.357, 142.085, 78.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.150
R-factor	0.1819
Rwork	0.179
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.825
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
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	2.230
High resolution limit [Å]	2.150	4.620	2.150
Rmerge	0.054	0.028	0.418
Rmeas	0.064	0.033	0.490
Rpim	0.033	0.017	0.250
Total number of observations	58377
Number of reflections	16659
<I/σ(I)>	11.3
Completeness [%]	98.0	94.9	93.5
Redundancy	3.5	3.5	3.4
CC(1/2)		0.999	0.855

Crystallization Conditions

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