5NX5

Crystal structure of Linalool/Nerolidol synthase from Streptomyces clavuligerus in complex with 2-fluorogeranyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99
Spacegroup name	I 4
Unit cell lengths	139.370, 139.370, 86.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.843 - 1.820
R-factor	0.1678
Rwork	0.167
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.009
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_2621: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.620	1.850
High resolution limit [Å]	1.820	1.820
Rmerge	0.057
Rpim	0.024	0.563
Number of reflections	73739	3654
<I/σ(I)>	18.2	1.4
Completeness [%]	100.0	100
Redundancy	6.8	6.9
CC(1/2)	0.999	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.12 M Alcohols (0.2M 1,6-hexanediol, 0.2M 1-nutanol, 0.2M 1,2-propanediol, 0.2M 2-propanol, 0.2M 1,4-butanediol, 0.2M 1,3-propanediol), 0.1 M Buffer System 2 (1.0M sodium HEPES, MOPS (acid)) pH 7.5 and 50 % v/v precipitant Mix 3 (40% v/v glycerol, 20% w/v PEG 4000)