6QMG

Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid at 1.8A resolution.

Replaces:  6G7V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	H 3 2
Unit cell lengths	98.094, 98.094, 113.090
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	67.920 - 1.650
R-factor	0.213
Rwork	0.212
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tfu
RMSD bond length	0.007
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.923	67.923	1.740
High resolution limit [Å]	1.648	5.210	1.650
Rmerge		0.048	1.589
Rmeas	0.072	0.053	1.672
Rpim	0.016	0.013	0.375
Total number of observations	501122
Number of reflections	25454	871	3690
<I/σ(I)>	26.4	10.8	0.5
Completeness [%]	100.0	100	100
Redundancy	19.7	17.1	19.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	MPD, CoHexamine Chloride, Cacodylate/Tris