6HHZ

Klebsiella pneumoniae 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	P 43 21 2
Unit cell lengths	83.351, 83.351, 229.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.000 - 2.150
R-factor	0.201
Rwork	0.200
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model generated from structure 2DQ3
RMSD bond length	0.010
RMSD bond angle	1.060
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]	114.660	114.660	2.030
High resolution limit [Å]	1.930	6.100	1.930
Rmerge	0.094	0.041	1.850
Rmeas	0.100	0.044	1.972
Rpim	0.034	0.016	0.674
Total number of observations	523095
Number of reflections	61829	2234	8874
<I/σ(I)>	10.7
Completeness [%]	99.9	99.8	99.8
Redundancy	8.5	7.4	8.4
CC(1/2)	0.999	0.999	0.726

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, 5 mM 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.