6I5Y

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979292
Spacegroup name	P 1 21 1
Unit cell lengths	81.393, 66.508, 91.710
Unit cell angles	90.00, 101.73, 90.00

Refinement procedure

Resolution	79.690 - 1.900
R-factor	0.194
Rwork	0.193
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oud
RMSD bond length	0.010
RMSD bond angle	0.950
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]	79.700	79.700	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.067	0.049	0.878
Rmeas	0.079	0.058	1.029
Rpim	0.042	0.030	0.534
Number of reflections	87607	2922	12620
<I/σ(I)>	8.4
Completeness [%]	98.5	99.3	97.7
Redundancy	3.5	3.5	3.6
CC(1/2)	0.997	0.995	0.746

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 pH 6 (1M stock solution adjusted to pH 5) and 20% (v/v) ethylene glycol. For soaking crystals were transferred to a drop containing mother liquor supplemented with 2 mM inhibitor.