6HB5

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

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	81.611, 65.049, 90.686
Unit cell angles	90.00, 101.35, 90.00

Refinement procedure

Resolution	27.530 - 1.880
R-factor	0.194
Rwork	0.193
R-free	0.22400
RMSD bond length	0.010
RMSD bond angle	1.000
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]	88.910	88.910	1.800
High resolution limit [Å]	1.710	5.410	1.710
Rmerge	0.074	0.040	1.177
Rmeas	0.087	0.046	1.368
Rpim	0.044	0.023	0.689
Total number of observations	371877
Number of reflections	98934	3307	14248
<I/σ(I)>	8.3
Completeness [%]	98.4	99.5	97.6
Redundancy	3.8	3.6	3.8
CC(1/2)	0.998	0.998	0.681

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) EG. For soaking crystals were transferred to drop containing mother liquor supplemented with 2 mM inhibitor.