5NX7

Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate and 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	2017-01-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	60.745, 60.826, 64.258
Unit cell angles	92.67, 89.98, 101.77

Refinement procedure

Resolution	43.420 - 1.510
R-factor	0.151
Rwork	0.149
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.008
RMSD bond angle	0.956
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]	64.190	1.530
High resolution limit [Å]	1.506	1.510
Rmerge	0.035	0.315
Number of reflections	136704
<I/σ(I)>	10	2.1
Completeness [%]	95.9	93.4
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	90 mM LiNaK (0.3 M Lithium sulfate, 0.3 M Sodium sulfate, 0.3 M Potassium sulfate), 0.1 M Buffer System 5 (BES, Triethanolamine) pH 7.5, 50 % v/v Precipitant Mix 8 (10% w/v PEG 20000, 50% w/v Trimethyl propane, 2% w/v NDSB 195)