7AP1

Klebsiella pneumoniae Seryl-tRNA synthetase in Complex with Compound SerS7HMDDA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.991870
Spacegroup name	P 43 21 2
Unit cell lengths	84.670, 84.670, 229.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.960 - 2.180
R-factor	0.2012
Rwork	0.200
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h9x
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.960	19.960	2.010
High resolution limit [Å]	1.910	6.040	1.910
Rmerge	0.105	0.044	4.007
Rmeas	0.110	0.046	4.176
Rpim	0.032	0.014	1.170
Total number of observations	805160	24582	119554
Number of reflections	65882	2278	9463
<I/σ(I)>	10.7	38.9	0.6
Completeness [%]	99.8	97.3	99.6
Redundancy	12.2	10.8	12.6
CC(1/2)	0.999	0.999	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Holo protein at 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 5 mM synthesized compound in the same crystallization solution but containing a 10% w/v PEG 8000 concentration.