5NX6

Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl 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	P 1
Unit cell lengths	60.810, 60.830, 64.100
Unit cell angles	90.04, 92.89, 101.98

Refinement procedure

Resolution	32.264 - 1.630
R-factor	0.1675
Rwork	0.166
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ps1
RMSD bond length	0.013
RMSD bond angle	1.150
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]	32.270	1.660
High resolution limit [Å]	1.630	1.630
Rmerge	0.090	0.639
Rpim	0.090	0.639
Number of reflections	107492	5258
<I/σ(I)>	6.7	1.2
Completeness [%]	96.0	94.6
Redundancy	1.8	1.8
CC(1/2)	0.987	0.479

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	90mM of LiNaK (0.3M lithium sulphate, 0.3M sodium sulphate, 0.3 M potassium sulphate), 0.1M of buffer system 4 (1M MOPSO, 1M Bis-Tris) pH 6.5 and 50% precipitant mix 8 (10% PEG 20000, 50% trimethyl propane, 2% NDSB 195)