6OZ5

Escherichia coli tRNA synthetase in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	61.775, 174.508, 252.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.230 - 2.500
R-factor	0.2073
Rwork	0.206
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pco
RMSD bond length	0.002
RMSD bond angle	0.515
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.370	2.540
High resolution limit [Å]	2.500	2.500
Number of reflections	95661	4659
<I/σ(I)>	10.2	1.3
Completeness [%]	100.0	99.9
Redundancy	10
CC(1/2)	0.997	0.516

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	15% PEG 8,000, 200 mM MgCl2, 100 mM Tris-HCl pH 8.5, 2% 1,6-hexanediol, 3% D-Galactose