7QHN

CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE and an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 41 21 2
Unit cell lengths	82.891, 82.891, 146.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.260 - 2.580
R-factor	0.2951
Rwork	0.293
R-free	0.33910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5elo
RMSD bond length	0.005
RMSD bond angle	1.476
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.890	2.620
High resolution limit [Å]	2.580	2.580
Rmerge	0.293	3.027
Rpim	0.109	1.067
Number of reflections	16758	797
<I/σ(I)>	4.6	0.8
Completeness [%]	99.9	99.1
Redundancy	8.3	8.8
CC(1/2)	1.000	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Reservoir: 0.25 M NaOAc and 14% w/v PEG 3350 Protein buffer:100 mM HEPES, 150 mM NaCl, 5% glycerol, pH 7.5 Protein conc ~20mg/ml