7DB7

Crystal structure of Mycobacterium tuberculosis phenylalanyl-tRNA synthetase in complex with compound GDI05-001

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97849
Spacegroup name	C 2 2 21
Unit cell lengths	268.380, 298.801, 65.712
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.160 - 2.710
R-factor	0.1942
Rwork	0.193
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7daw
RMSD bond length	0.009
RMSD bond angle	1.097
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.750
High resolution limit [Å]	2.710	2.710
Rmerge	0.133	0.766
Number of reflections	72740	3594
<I/σ(I)>	10.42	3.26
Completeness [%]	99.9	100
Redundancy	6.9	6.2
CC(1/2)	0.985	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	1.1M (NH4)2SO4, 0.2% PEG 3350, 0.1M HEPES pH 7.5