6HB7

Crystal structure of E. coli tyrRS in complex with 5'-O-(N-L-tyrosyl)sulfamoyl-N3-methyluridine

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	2017-06-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	81.622, 64.613, 89.670
Unit cell angles	90.00, 100.98, 90.00

Refinement procedure

Resolution	27.850 - 1.900
R-factor	0.201
Rwork	0.200
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
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]	88.030	88.030	1.960
High resolution limit [Å]	1.860	5.880	1.860
Rmerge	0.095	0.045	0.777
Rmeas	0.113	0.053	0.923
Rpim	0.061	0.027	0.489
Total number of observations	272521
Number of reflections	76335	2453	11131
<I/σ(I)>	9
Completeness [%]	98.8	96.8	99.2
Redundancy	3.6	3.5	3.6
CC(1/2)	0.995	0.998	0.637

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.