6SWX

Leishmania major methionyl-tRNA synthetase in complex with an allosteric inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	54.178, 100.791, 132.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.550 - 1.950
R-factor	0.1874
Rwork	0.186
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kfl
RMSD bond length	0.011
RMSD bond angle	1.650
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.550	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.037	0.711
Number of reflections	53240	3650
<I/σ(I)>	24	2.4
Completeness [%]	99.8	98
Redundancy	6.5	6.6
CC(1/2)	1.000	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	23-28% PEG 3350, 0.2 M K Formate pH 7.0-7.5