5W25

Crystal structure of Aspartyl-tRNA synthetase from Mycobacterium tuberculosis complexed with L-Aspartic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	64.720, 158.240, 75.740
Unit cell angles	90.00, 93.77, 90.00

Refinement procedure

Resolution	43.254 - 2.650
R-factor	0.2257
Rwork	0.225
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rmf
RMSD bond length	0.002
RMSD bond angle	0.460
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.254	43.254	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.049	0.021	0.517
Rmeas	0.056	0.024	0.592
Total number of observations	182369
Number of reflections	44023	505	3273
<I/σ(I)>	16.48	43.23	2.59
Completeness [%]	99.8	97.5	99.7
Redundancy	4.143	3.871	4.253
CC(1/2)	0.999	0.999	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	MytuD.00145.b.M1.PD00305 at 10.3 mg/ml was incubated with 1 mM L-aspartic acid, then mixed 1:1 with Morpheus (h1): 10% (w/v) PEG-20000, 20% (v/v) PEG MME 550, 0.1 M MES/imidazole, pH = 6.5, 0.02 M each L-glutamate, DL-alanine, glycine, DL-lysine, DL-serine, Tray 251523h1, puck gdy9-5