8Z4S

The crystal structure of a Hydroquinone Dioxygenase PaD with nonnatural substrate S6

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-01
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9998
Spacegroup name	P 62
Unit cell lengths	119.831, 119.831, 92.889
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.480 - 1.930
R-factor	0.21116
Rwork	0.209
R-free	0.24973
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.658
Data reduction software	SAINT
Data scaling software	SAINT
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.000
High resolution limit [Å]	1.930	1.930
Number of reflections	56510	5604
<I/σ(I)>	31.6
Completeness [%]	99.7
Redundancy	6
CC(1/2)	0.997	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.1 M HEPES 7.0; 24% PEG Smear Medium; 7% Tacsimate 7.0