8C9D

Priestia megaterium W130Q mutant of type 2 isoleucyl-tRNA synthetase complexed with an isoleucyl-adenylate analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-17
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.9998692899475056
Spacegroup name	P 43 21 2
Unit cell lengths	108.220, 108.220, 240.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.340 - 2.300
R-factor	0.2031
Rwork	0.201
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.613
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]	49.340	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.151	2.203
Rmeas	0.154	2.395
Rpim	0.030	0.030
Number of reflections	64242	5093
<I/σ(I)>	22.62	1.38
Completeness [%]	93.3	81
Redundancy	25.6	21
CC(1/2)	0.999	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	5 mM Ile-AMS and 16.5 mg/ml W130Q-PmIleRS2 were mixed in 1:1 ratio with the well solution containing: 0.2-0.5 M Potassium tartrate, 10-20 % (w/v) 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 4 degrees.