6WRQ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.976
Spacegroup name	P 43 21 2
Unit cell lengths	102.000, 102.000, 71.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.620 - 1.850
R-factor	0.1827
Rwork	0.182
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nda
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]	45.620	1.950
High resolution limit [Å]	1.850	1.850
Number of reflections	33358	9042
<I/σ(I)>	15.7	0.89
Completeness [%]	100.0	100
Redundancy	15.3	15.2
CC(1/2)	0.990	0.434

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 7.9-8.2