6X94

An orthogonal seryl-tRNA synthetase/tRNA pair for noncanonical amino acid mutagenesis in Escherichia coli

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	2018-03-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979460
Spacegroup name	C 2 2 21
Unit cell lengths	72.782, 159.415, 84.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.220 - 1.450
R-factor	0.1454
Rwork	0.144
R-free	0.16850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dq3
RMSD bond length	0.015
RMSD bond angle	1.937
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.707	29.204	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.060	0.025	1.154
Rmeas	0.063	0.026	1.217
Rpim	0.020	0.008	0.383
Number of reflections	86540	2917	12551
<I/σ(I)>	18.1	24.3	0.7
Completeness [%]	99.9	99.5	100
Redundancy	9.9	9.2	10
CC(1/2)	1.000		0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	18% PEG3350, 200 mM thiocyanate