6WRN

Crystal structure of Mj 3-nitro-tyrosine tRNA synthetase (5B) C70A 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	2018-06-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.976
Spacegroup name	P 43 21 2
Unit cell lengths	102.190, 102.190, 71.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.570 - 1.600
R-factor	0.1867
Rwork	0.185
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nda
RMSD bond length	0.017
RMSD bond angle	1.427
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]	41.570	1.700
High resolution limit [Å]	1.600	1.600
Number of reflections	50272	15778
<I/σ(I)>	12.99	0.98
Completeness [%]	99.8	99.5
Redundancy	30	30.3
CC(1/2)	0.999	0.492

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