7K98

Preaminoacylation complex of M. tuberculosis PheRS with cognate precursor tRNA and 5'-O-(N-phenylalanyl)sulfamoyl-adenosine (F-AMS)

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	2018-12-09
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	147.423, 65.302, 193.481
Unit cell angles	90.00, 109.29, 90.00

Refinement procedure

Resolution	29.850 - 2.190
R-factor	0.1784
Rwork	0.177
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pco
RMSD bond length	0.007
RMSD bond angle	0.915
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.18rc1_3777)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.240
High resolution limit [Å]	2.190	5.960	2.200
Rmerge	0.094	0.049	1.223
Rmeas	0.102	0.053	1.338
Rpim	0.039	0.020	0.534
Number of reflections	173141	9127	8263
<I/σ(I)>	21.5		1.56
Completeness [%]	96.9	98.2	93.6
Redundancy	6.4	6.6	6
CC(1/2)		0.998	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	30% PEG400, 0.2 M magnesium chloride, 0.1 M HEPES, pH 7.5, no cryoprotectant