4P3N

Structural Basis for Full-Spectrum Inhibition of Threonyl-tRNA Synthetase by Borrelidin 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1
Unit cell lengths	63.870, 78.000, 118.050
Unit cell angles	86.99, 83.32, 84.39

Refinement procedure

Resolution	47.706 - 2.600
R-factor	0.229
Rwork	0.228
R-free	0.25470
RMSD bond length	0.008
RMSD bond angle	1.027
Data scaling software	SCALA (3.3.20)
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	117.147	65.946	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.070	0.332
Rmeas	0.129
Rpim	0.085	0.066	0.295
Total number of observations	148431	4721	21501
Number of reflections	67861
<I/σ(I)>	5.8	11.1	2
Completeness [%]	98.1	98.7	97.5
Redundancy	2.2	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Calcium Acetate, PEG4000, Sodium Acetate