8R2X

Crystal structure of hydroxyquinol-1,2-dioxygenase from Rhodococcus jostii RHA1 (RjTsdC)

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	2022-07-31
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	44.610, 107.411, 117.814
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.375 - 1.573
Rwork	0.182
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.552
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.375	1.764
High resolution limit [Å]	1.573	1.573
Rmerge	0.149	1.581
Rpim	0.042	0.484
Number of reflections	42534	2127
<I/σ(I)>	12.3	1.7
Completeness [%]	89.5	76.7
Redundancy	13.1	11.5
CC(1/2)	0.999	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PACT screen from Molecular Dimensions condition C10 (20% PEG 6000, 0.2 M magnesium chloride, 0.1 M HEPES pH 7.0)