6WRT

Crystal structure of Mj 3-nitro-tyrosine tRNA synthetase (5B) C70A/S158C variant bound to 3-nitro-tyrosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 43 21 2
Unit cell lengths	101.780, 101.780, 71.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.520 - 1.550
R-factor	0.1821
Rwork	0.181
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nda
RMSD bond length	0.016
RMSD bond angle	1.330
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.520	1.650
High resolution limit [Å]	1.550	1.550
Number of reflections	55943	17809
<I/σ(I)>	13.12	0.96
Completeness [%]	99.9	100
Redundancy	13.4	13.1
CC(1/2)	0.999	0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	22-23% PEG 300, 5% PEG 8000, 10% glycerol and 100 mM Tris pH 7.9 to 8.2