6O3F

Crystal Structure of Lysyl-tRNA Synthetase from Chlamydia trachomatis with complexed with L-lysine and a difluoro cyclohexyl chromone ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-07
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	95.490, 57.280, 138.190
Unit cell angles	90.00, 95.19, 90.00

Refinement procedure

Resolution	45.550 - 2.400
R-factor	0.1643
Rwork	0.163
R-free	0.20550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a74
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.550	45.550	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.084	0.021	0.620
Rmeas	0.099	0.025	0.722
Total number of observations	222013
Number of reflections	58695	698	4294
<I/σ(I)>	12.46	37.8	2.17
Completeness [%]	99.8	96.8	99.9
Redundancy	3.782	3.351	3.806
CC(1/2)	0.997	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.47	287	ChtrA.00612.a.B1.PW38393 at 25.76 mg/ml was incubated with 3 mM l-lysine, 3 mM DDD01510706, then was mixed 1:1 MorpheusB6opt1(d4): 9.63% (w/v) PEG 8000, 19.27% (v/v) ethylene glycol, 0.03 M each sodium fluoride, sodium bromide, sodium iodide, 0.1 M MOPS/HEPES-Na, pH=7.47. Tray: 305770d4, puck: wyo4-6.