4P3P

Structural Basis for Full-Spectrum Inhibition of Threonyl-tRNA Synthetase by Borrelidin 3

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	94.534, 107.640, 109.623
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.795 - 2.100
R-factor	0.2005
Rwork	0.200
R-free	0.21900
RMSD bond length	0.012
RMSD bond angle	1.220
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	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.118	0.040	0.750
Total number of observations	435281
Number of reflections	66250
<I/σ(I)>	4.7
Completeness [%]	99.1	97.7	99.8
Redundancy	6.6	6.5	6.5

Crystallization Conditions

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