6P8T

Acinetobacter baumannii tRNA synthetase in complex with compound 1

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	2017-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	92.266, 172.467, 191.891
Unit cell angles	90.00, 103.11, 90.00

Refinement procedure

Resolution	19.920 - 3.150
R-factor	0.2363
Rwork	0.236
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pco
RMSD bond length	0.001
RMSD bond angle	0.441
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]	19.923	3.200
High resolution limit [Å]	3.150	3.150
Number of reflections	99384	4674
<I/σ(I)>	5.6
Completeness [%]	98.1	92.4
Redundancy	3.3
CC(1/2)	0.993	0.266

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	17% PEG 8,000; 200 mM Mg(OAc)2; 100 mM NaCacodylate pH 6.2; 8 mM MgCl2; 8% 1,2,4-Butanetriol