5LQ4

The Structure of ThcOx, the First Oxidase Protein from the Cyanobactin Pathways

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.7712
Spacegroup name	P 41 21 2
Unit cell lengths	109.300, 109.300, 195.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.830 - 2.650
R-factor	0.19815
Rwork	0.197
R-free	0.22838
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.294
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.840	3.370	2.720
High resolution limit [Å]	2.650	3.150	2.650
Rmerge	0.083		0.836
Number of reflections	35204
<I/σ(I)>	17.9	2.3	2.7
Completeness [%]	100.0	80.6	99.6
Redundancy	8.1	25	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.75	293	1.0 M sodium citrate, 0.1 M CHES pH 7.75
2	VAPOR DIFFUSION	7.75	293	1.0 M sodium citrate, 0.1 M CHES pH 7.75