6HB6

Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-uridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.968625
Spacegroup name	P 1 21 1
Unit cell lengths	81.705, 66.316, 91.246
Unit cell angles	90.00, 101.44, 90.00

Refinement procedure

Resolution	28.110 - 1.920
R-factor	0.194
Rwork	0.193
R-free	0.23300
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.430	89.430	1.930
High resolution limit [Å]	1.830	5.780	1.830
Rmerge	0.055	0.029	0.968
Rmeas	0.064	0.034	1.126
Rpim	0.033	0.017	0.568
Total number of observations	317274	9987	45658
Number of reflections	84006	2773	12117
<I/σ(I)>	10.9	30.3	1.4
Completeness [%]	99.2	99.1	98.7
Redundancy	3.8	3.6	3.8
CC(1/2)	0.999	0.999	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Holo enzyme crystals were grown in 0.1 M BIS-TRIS pH 6.5, 10-15% PEG 3350, 20 mM glutamate (1M stock solution adjusted to pH 6), 20% (v/v) ethylene glycol. For soaking, crystals were transferred to drop containing mother liquor supplemented with 2 mM inhibitor.