5ZNH

Catechol 2,3-dioxygenase with 4-methyl catechol 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	101.894, 101.894, 114.369
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.989 - 2.400
R-factor	0.2009
Rwork	0.199
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hq0
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]	47.990	47.990	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.070	0.037	0.674
Rmeas	0.074	0.039	0.709
Rpim	0.023	0.012	0.215
Total number of observations	145849	2743	15486
Number of reflections	14302	343	1467
<I/σ(I)>	22.4	52.6	3.7
Completeness [%]	100.0	99.5	100
Redundancy	10.2	8	10.6
CC(1/2)	0.996	0.999	0.897

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