8WO3

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

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	2019-11-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 1
Unit cell lengths	52.912, 53.131, 103.394
Unit cell angles	92.35, 97.68, 104.42

Refinement procedure

Resolution	48.350 - 2.200
R-factor	0.1764
Rwork	0.174
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.728
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.078	0.409
Number of reflections	53104	2460
<I/σ(I)>	14.1
Completeness [%]	97.5	91.8
Redundancy	3.2
CC(1/2)	0.988	0.786

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