6CHD

Crystal Structure of Human Lysyl-tRNA Synthetase complexed with L-Lysylsulfamoyl Adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979490
Spacegroup name	P 32 2 1
Unit cell lengths	149.870, 149.870, 105.230
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.056 - 2.500
R-factor	0.1592
Rwork	0.157
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bju
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.056	49.056	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.087	0.035	0.585
Rmeas	0.093	0.038	0.621
Total number of observations	411370
Number of reflections	47408	591	3471
<I/σ(I)>	16.45	43.48	3.22
Completeness [%]	100.0	98.7	100
Redundancy	8.677	7.731	8.91
CC(1/2)	0.999	0.998	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	Human KRS at 35.6 mg/ml, incubated with 5 mM L-Lysylsulfamoyl Adenosine, then mixed 1:1 with Top96(c3): 25% (w/v) PEG-3350, 0.2 M lithium sulfate, 0.1 M bis-Tris:HCl, pH = 5.5: cryoprotected with 20% ethylene glycol. Tray: 297612c3, puck: KYY0-11