6AQG

Crystal Structure of Lysyl-tRNA Synthetase from Mycobacterium ulcerans complexed with L-lysine and Cladosporin

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	2017-08-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1
Unit cell lengths	94.120, 97.200, 105.830
Unit cell angles	90.05, 104.28, 117.86

Refinement procedure

Resolution	41.316 - 2.250
R-factor	0.1536
Rwork	0.153
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vl1
RMSD bond length	0.007
RMSD bond angle	0.845
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]	41.316	41.316	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.059	0.035	0.563
Rmeas	0.069	0.041	0.652
Number of reflections	148550	1599	10892
<I/σ(I)>	12.66	27.49	2.23
Completeness [%]	98.3	94.4	97.5
Redundancy	3.885	3.537	3.947
CC(1/2)	0.998	0.997	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.1	290	MyulA.00612.a.B1.PW37993 at 28 mg/ml was incubated with 3 mM L-Lysine and cladosporin, then mixed 1:1 with MorpheusCol12opt1 (h7): 0.1 M Tris base/ HCl, pH=9.1, 12.5% (w/v) PEG-1000, 16% (w/v) PEG-3350, 12.5% (v/v) MPD. Tray: 291151h7, puck: wer4-8