9PFW

Crystal structure of selenomethionine-substituted N-oxygenase RohS from Pseudomonas syringae pv. tomato str. DC3000 (PstoRohS)

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	2020-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97905
Spacegroup name	P 42
Unit cell lengths	93.823, 93.823, 43.541
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.500 - 2.400
R-factor	0.182
Rwork	0.177
R-free	0.22280
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.175
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]	39.500	2.490
High resolution limit [Å]	2.400	2.400
Rpim	0.040	0.684
Number of reflections	15104	1551
<I/σ(I)>	16.1	1.8
Completeness [%]	99.9	99.9
Redundancy	14	13.9
CC(1/2)	0.999	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M ammonium citrate tribasic (pH 7.0) and 15% w/v PEG3350