9INA

Crystal Structure of isophthalate dioxygenase from Comamonas testosteroni KF1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 3
Unit cell lengths	150.740, 150.740, 150.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	106.820 - 2.960
R-factor	0.1764
Rwork	0.175
R-free	0.20571
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	2.034
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.820	3.140
High resolution limit [Å]	2.960	2.960
Number of reflections	23991	3849
<I/σ(I)>	15	2.5
Completeness [%]	100.0
Redundancy	1.9
CC(1/2)	0.997	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG3350, 0.2 M potassium thiocyanate, 0.1 M tris-HCl pH 7.0