6HI0

Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-Sulfamoyl)uridine

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	P 43 21 2
Unit cell lengths	84.321, 84.321, 229.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.620 - 2.250
R-factor	0.211
Rwork	0.210
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model generated from structure 2DQ3
RMSD bond length	0.010
RMSD bond angle	1.080
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]	115.000	115.000	2.160
High resolution limit [Å]	2.050	6.490	2.050
Rmerge	0.080	0.039	2.089
Rmeas	0.085	0.042	2.220
Rpim	0.029	0.015	0.746
Total number of observations	455737
Number of reflections	52888	1908	7553
<I/σ(I)>	11.6
Completeness [%]	99.9	99.8	99.8
Redundancy	8.6	7.4	8.7
CC(1/2)	0.999	0.999	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	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 7.5% w/v PEG 8000, 50 mM CaCl2, 20% v/v ethylene glycol, 100 mM Morpheus buffer system 1 (MES/Imidazole) pH 6.5. Suitable crystals were soaked with 2 mM compound in a similar crystallization solution containing a 10% w/v PEG 8000.