9QBR

CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE AND INHIBITOR DDD01991231

This is a non-PDB format compatible entry.

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	2019-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 41 21 2
Unit cell lengths	83.589, 83.589, 147.406
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.712 - 2.400
Rwork	0.233
R-free	0.30810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.371
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	147.410	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.254	5.109
Rmeas	0.272
Rpim	0.097	2.014
Number of reflections	21202	2151
<I/σ(I)>	6.5	0.7
Completeness [%]	100.0	100
Redundancy	14.4	14.1
CC(1/2)	0.997	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	Reservoir: 0.25 M NaOAc, 14% W/V PEG 3350 Protein buffer: 25 mM HEPES, 500 mM NaCl, 5% GLYCEROL, 2 mM DTT, PH 7.0,