8C9E

Priestia megaterium mupirocin-sensitive isoleucyl-tRNA synthetase 1 complexed with an isoleucyl-adenylate analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000305674358714
Spacegroup name	P 31 2 1
Unit cell lengths	127.090, 127.090, 163.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.770 - 2.900
R-factor	0.244
Rwork	0.242
R-free	0.26920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.425
Data reduction software	XDS (20190806)
Data scaling software	XSCALE (20190806)
Phasing software	PHASER (CCP4Interface 7.0.077)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.770	3.004
High resolution limit [Å]	2.900	2.900
Rmerge	0.067	3.219
Rmeas	0.069	3.295
Rpim	0.015	0.700
Number of reflections	34322	2499
<I/σ(I)>	30.66	0.98
Completeness [%]	92.9	74.11
Redundancy	20.8	22
CC(1/2)	1.000	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	5 mM Ile-AMS and 20 mg/ml wt-HMGH-PmIleRS1 were mixed in 1:1 ratio with the well solution containing: 300 mM lithium sulfate, 150 mM sodium sulfate, and 15 - 25 % PEG3350, 25 mM Hepes-KOH pH=7.5 at 20 oC, 50 mM NaCl. The drop volume of 2 microliters, was equilibrated towards 300 microliters of the well solution at 19 degrees.