5ZSZ

Catechol 2,3-dioxygenase (C23O64) from Diaphorobacter sp DS2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0053
Spacegroup name	P 62 2 2
Unit cell lengths	102.454, 102.454, 113.348
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.762 - 2.400
R-factor	0.2017
Rwork	0.200
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.762	47.760	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.103	0.054	1.141
Rmeas	0.107	0.056	1.177
Rpim	0.026	0.015	0.287
Number of reflections	14321	341	1467
<I/σ(I)>	21
Completeness [%]	100.0	99.2	100
Redundancy	16.3	12.7	16.6
CC(1/2)	0.999	0.999	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.4	30% v/v PEG, 0.1M HEPES sodium salt pH 7.5, 0.2M Magnesium Chloride