6HE3

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

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	2017-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972422
Spacegroup name	C 1 2 1
Unit cell lengths	151.006, 122.183, 65.489
Unit cell angles	90.00, 114.67, 90.00

Refinement procedure

Resolution	43.200 - 2.160
R-factor	0.188
Rwork	0.187
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model generated using 2DQ3 as a template
RMSD bond length	0.010
RMSD bond angle	1.070
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]	91.250	91.250	2.210
High resolution limit [Å]	2.100	6.630	2.100
Rmerge	0.056	0.030	0.605
Rmeas	0.067	0.036	0.713
Rpim	0.036	0.019	0.374
Total number of observations	214186
Number of reflections	62738	2035	9170
<I/σ(I)>	11.7
Completeness [%]	99.3	99.1	99.5
Redundancy	3.4	3.3	3.5
CC(1/2)	0.998	0.998	0.752

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-cytidine in a solution similar to the crystallization condition but containing 22% v/v ethylene glycol.