5UV2

Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluoroneryl Diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	85.699, 85.699, 214.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.962 - 2.200
R-factor	0.1951
Rwork	0.193
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uv0
RMSD bond length	0.008
RMSD bond angle	0.925
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_2294)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.110	0.212
Number of reflections	41589
<I/σ(I)>	22	2.1
Completeness [%]	99.9	100
Redundancy	27.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	16% PEG8000, 100 mM Tris pH 7.5, 350 mM sodium tartrate