5ZSX

Catechol 2,3-dioxygenase with 3-fluorocatechol 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	102.281, 102.281, 113.851
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.889 - 2.200
R-factor	0.1892
Rwork	0.187
R-free	0.23620
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]	47.890	47.890	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.060	0.021	1.042
Rmeas	0.063	0.022	1.087
Rpim	0.017	0.007	0.306
Total number of observations	234220
Number of reflections	18464	327	1566
<I/σ(I)>	32.5
Completeness [%]	100.0	99.4	100
Redundancy	12.7	10.1	12.6
CC(1/2)	1.000	1.000	0.947

Crystallization Conditions

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