6UNC

The crystal structure of Phosphopantetheinyl Hydrolase (PptH) from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	120
Detector technology	PIXEL
Collection date	2019-07-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	74.190, 92.534, 183.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.860 - 2.500
R-factor	0.1876
Rwork	0.186
R-free	0.22150
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.576
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CRANK2
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.870	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.094	0.963
Rmeas	0.111	1.137
Rpim	0.059	0.601
Number of reflections	84008	8417
<I/σ(I)>	12	1.8
Completeness [%]	99.4
Redundancy	3.4
CC(1/2)	0.996	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291.15	1.3 M ammonium tartrate dibasic; 0.1 M bis-tris propane pH 7.0 with protein: condition 1:1 (protein: condition)