8GKF

Phosphopantetheinyl transferase PptT from Mycobacterium tuberculosis in complex with Raltitrexed.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	P 41 21 2
Unit cell lengths	141.830, 141.830, 209.745
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.080 - 2.450
R-factor	0.2837
Rwork	0.281
R-free	0.32580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.997
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.490	2.558
High resolution limit [Å]	2.440	2.448
Rmerge	0.259	2.086
Rmeas	0.291	2.170
Rpim	0.073	0.593
Number of reflections	86872	4279
<I/σ(I)>	8.3	1.4
Completeness [%]	94.5
Redundancy	13.6
CC(1/2)	0.998	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	K/Na Tartrate, imidazole buffer pH 8.0, 0.2M NaCl