6TFR

Linalool Dehydratase Isomerase C180A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2017-10-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97627
Spacegroup name	P 1 21 1
Unit cell lengths	81.440, 106.970, 123.670
Unit cell angles	90.00, 95.97, 90.00

Refinement procedure

Resolution	55.320 - 1.450
R-factor	0.1576
Rwork	0.157
R-free	0.17560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g1u
RMSD bond length	0.013
RMSD bond angle	2.006
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]	55.320	1.490
High resolution limit [Å]	1.450	1.450
Rmerge	0.060	0.720
Rpim	0.050	0.620
Number of reflections	371363	27532
<I/σ(I)>	9.8
Completeness [%]	99.9
Redundancy	4.1	3.6
CC(1/2)	1.000	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.02 M phosphate; 0.1 M bis-Tris propane pH 6.5; 20% (w/v) PEG 3350