7AD2

Linalool Dehydratase Isomerase G107T 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	2018-01-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97624
Spacegroup name	C 1 2 1
Unit cell lengths	221.984, 110.763, 108.590
Unit cell angles	90.00, 117.98, 90.00

Refinement procedure

Resolution	98.020 - 1.830
R-factor	0.2151
Rwork	0.214
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g1u
RMSD bond length	0.008
RMSD bond angle	1.453
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.040	1.880
High resolution limit [Å]	1.830	1.830
Rmerge	0.120	0.580
Rpim	0.100	0.490
Number of reflections	198119	14473
<I/σ(I)>	6.5	1.5
Completeness [%]	93.8	91.2
Redundancy	4.2	3.9
CC(1/2)	0.980	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	5 mg mL-1 protein concentration, 0.2 M sodium malonate, 0.1 M Bis-Tris propane pH 6.0, 20% w/w PEG 3350 and 3% (v/v) methyl-2,4-pentanediol (MPD).