6Z38

TodX deltaS2S3 mutant monoaromatic hydrocarbon channel

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	80.107, 115.928, 172.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.140 - 2.900
R-factor	0.2558
Rwork	0.253
R-free	0.31750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3brz
RMSD bond length	0.010
RMSD bond angle	1.330
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]	48.140	3.080
High resolution limit [Å]	2.900	2.900
Rpim	0.034	0.580
Number of reflections	18258	2917
<I/σ(I)>	13.2	1.4
Completeness [%]	100.0
Redundancy	7.4
CC(1/2)	0.994	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.05 M Na-citrate (pH 4.5), 0.1 M Li2SO4, 30% PEG 400