9DRV

Crystal structure of M. tuberculosis PheRS-tRNA complex bound to inhibitor D-004

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-22
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	147.091, 64.393, 188.776
Unit cell angles	90.00, 111.10, 90.00

Refinement procedure

Resolution	48.750 - 2.460
R-factor	0.2123
Rwork	0.210
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.437
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.126	0.057	1.211
Rmeas	0.144	0.065	1.393
Rpim	0.067	0.031	0.677
Total number of observations	498751
Number of reflections	119855	6269	5966
<I/σ(I)>	6
Completeness [%]	99.2	99.2	99.3
Redundancy	4.2	4.2	3.9
CC(1/2)	0.974	0.983	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M Ammonium Acetate, 0.1 M Hepes pH 7.5, 25 % PEG 3350