6TFT

Linalool Dehydratase Isomerase C171A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	120
Detector technology	PIXEL
Collection date	2017-02-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 1 21 1
Unit cell lengths	89.606, 111.814, 120.934
Unit cell angles	90.00, 102.24, 90.00

Refinement procedure

Resolution	87.720 - 2.520
R-factor	0.2207
Rwork	0.219
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g1u
RMSD bond length	0.008
RMSD bond angle	1.498
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]	87.720	2.570
High resolution limit [Å]	2.520	2.520
Rmerge	0.080	0.680
Rpim	0.090	0.660
Number of reflections	78481	4473
<I/σ(I)>	6.7	0.9
Completeness [%]	99.6
Redundancy	3.4
CC(1/2)	1.000	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	bis-Tris propane pH 5.5; 25% PEG 2000MME; 0.2 M potassium bromide