4P3O

Structural Basis for Full-Spectrum Inhibition of Threonyl-tRNA Synthetase by Borrelidin 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1271
Spacegroup name	P 21 21 21
Unit cell lengths	94.449, 107.617, 109.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.719 - 2.505
R-factor	0.1997
Rwork	0.198
R-free	0.22370
RMSD bond length	0.004
RMSD bond angle	0.927
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.104	0.046	0.511
Total number of observations	213704
Number of reflections	36592
<I/σ(I)>	5.9
Completeness [%]	93.9	97.7	89.3
Redundancy	5.8	6.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG400, MES