9YH9

Crystal structure of a phage catechol 1,2-dioxygenase identified from a soil metagenomic survey

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	47.745, 56.463, 138.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.140 - 1.650
R-factor	0.1749
Rwork	0.173
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.004
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5533: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.740	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.116	1.940
Rmeas	0.121	2.014
Rpim	0.033	0.537
Total number of observations	603115	30733
Number of reflections	45993	2217
<I/σ(I)>	15.5	1.7
Completeness [%]	100.0
Redundancy	13.1	13.9
CC(1/2)	0.999	0.413

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Top 96 condition 44: 20% (w/v) PEG MME 5000, 100mM Bis-Tris pH 6.5, Puck: PSL1109, Cryo: 80% crystallant + 20% glycerol.