9PFX

Crystal structure of native HDO-family N-oxygenase RohS from Pseudomonas brassicacearum strain DF41 (PbrRohS)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 42
Unit cell lengths	93.857, 93.857, 43.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.180 - 2.200
R-factor	0.185
Rwork	0.183
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.310	2.270
High resolution limit [Å]	2.200	2.200
Rpim	0.080	0.611
Number of reflections	19378	1624
<I/σ(I)>	9.1	1.7
Completeness [%]	99.6	96.7
Redundancy	12.4	9.7
CC(1/2)	0.996	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.175 M ammonium citrate tribasic (pH 7.0) and 10% w/v PEG3350