6HE1

Pseudomonas aeruginosa Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-sulfamoyl)N3-methyluridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972422
Spacegroup name	C 1 2 1
Unit cell lengths	149.948, 121.841, 65.281
Unit cell angles	90.00, 113.83, 90.00

Refinement procedure

Resolution	32.500 - 2.220
R-factor	0.188
Rwork	0.187
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model generated using 2DQ3 as a template
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (1.13-2998)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.090	91.090	2.170
High resolution limit [Å]	2.050	6.500	2.050
Rmerge	0.075	0.030	1.256
Rmeas	0.082	0.033	1.377
Rpim	0.034	0.014	0.559
Number of reflections	64736	2056	9288
<I/σ(I)>	11.5
Completeness [%]	97.1	95.4	96.1
Redundancy	5.8	5.5	5.8
CC(1/2)	0.999	0.999	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Holo protein, concentrated to 10 mg/mL in 10 mM Tris pH 7, 100 mM NaCl, 5mM DTT, was mixed with an equal volume of 100 mM Tris pH 8, 200 mM NaCl, 23% w/v PEG 3350 and 5% v/v ethylene glycol. Suitable crystals were soaked with 2 mM 5'-O-(N-(L-seryl)-sulfamoyl)N3-methyluridine in a solution similar to the crystallization condition but containing 22% v/v ethylene glycol.