6TFN

Linalool Dehydratase Isomerase in complex with Myrcene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	120
Detector technology	PIXEL
Collection date	2016-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	87.775, 110.440, 236.485
Unit cell angles	90.00, 99.20, 90.00

Refinement procedure

Resolution	49.970 - 2.180
R-factor	0.1901
Rwork	0.189
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g1u
RMSD bond length	0.008
RMSD bond angle	1.428
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.970	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.100	0.680
Rpim	0.090	0.580
Number of reflections	228868	11471
<I/σ(I)>	7.3	1.7
Completeness [%]	98.6	99.9
Redundancy	4	4.2
CC(1/2)	1.000	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.02 M phosphate buffer; 0.1 M bis-tris propane pH 6.5; 20% PEG 3350