4HWP

Crystal structure of E. coli Threonyl-tRNA synthetase bound to a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.160, 110.140, 115.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.080 - 1.807
R-factor	0.1947
Rwork	0.194
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.529
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.692	43.080	1.900
High resolution limit [Å]	1.807	5.690	1.807
Rmerge		0.038	0.442
Total number of observations		12754	42867
Number of reflections	99965
<I/σ(I)>	12.2	7.7	1.7
Completeness [%]	97.6	99.7	85.6
Redundancy	3.7	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	298	PEG 4000, MPD, sodium citrate, pH 5.9, vapor diffusion, hanging drop, temperature 298K