8WO2

Crystal structure of H. pylori isoleucyl-tRNA synthetase (HpIleRS) in complex with Val-AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 1
Unit cell lengths	52.972, 53.084, 102.947
Unit cell angles	97.15, 92.61, 105.11

Refinement procedure

Resolution	50.970 - 2.340
R-factor	0.2114
Rwork	0.210
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.492
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.970	2.430
High resolution limit [Å]	2.340	2.340
Rmerge	0.110	0.455
Number of reflections	42461	4309
<I/σ(I)>	14.6	3.61
Completeness [%]	94.2
Redundancy	3.5	3.4
CC(1/2)	0.994	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Hepes, pH 7.5, 2% (v/v) Tacsimate, and 20% (w/v) polyethylene glycol (PEG) 3,350