6WN2

Tyrosyl t-RNA Synthetase Mutant from E.coli Complexed with sulfotyrosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-16
Detector	DECTRIS PILATUS3 R CdTe 300K
Wavelength(s)	0.97928
Spacegroup name	P 1 21 1
Unit cell lengths	38.093, 93.904, 99.900
Unit cell angles	90.00, 92.63, 90.00

Refinement procedure

Resolution	36.140 - 1.780
R-factor	0.1845
Rwork	0.182
R-free	0.22290
Structure solution method	MIR
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	AutoSol
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	99.795	36.112	1.880
High resolution limit [Å]	1.780	5.630	1.780
Rmerge		0.032	1.798
Rmeas	0.080	0.034	1.953
Rpim	0.030	0.013	0.753
Total number of observations	443386	13715	62072
Number of reflections	66097	2123	9492
<I/σ(I)>	14.1	46.3	1.1
Completeness [%]	98.4	97	97.2
Redundancy	6.7	6.5	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		288	0.1 M Hepes pH 7.5, 2.2 M ammonium sulfate and 2.5-3% v/v PEG 400