6Z37

TodX monoaromatic hydrocarbon channel deltaS2 mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	80.126, 116.543, 170.068
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.070 - 3.050
R-factor	0.2347
Rwork	0.231
R-free	0.29830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3brz
RMSD bond length	0.010
RMSD bond angle	1.338
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.070	3.260
High resolution limit [Å]	3.050	3.050
Rpim	0.034	0.200
Number of reflections	15557	2777
<I/σ(I)>	11.5	2
Completeness [%]	100.0
Redundancy	7.3
CC(1/2)	0.995	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Na-citrate (pH 3.5), 0.2 M Li2SO4, 28% PEG 400